3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase编号: 843352
• 分子式: C37H45FN4O2
• 平均质量: 596.7772032
• 单一同位素质量: 596.35265492
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2ccccc2)CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCC(=CC1)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C37H45FN4O2/c1-44-36-10-6-5-9-35(36)41-25-23-40(24-26-41)34-19-20-39(27-29-7-3-2-4-8-29)28-32(34)13-16-37(43)42-21-17-31(18-22-42)30-11-14-33(38)15-12-30/h2-12,14-15,17,32,34H,13,16,18-28H2,1H3/t32-,34+/m0/s1
• InChIKey: YXZDDCHXXFNTIS-UZNNEEJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 1-((3S*,4R*)-1-benzyl-3-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-4-piperidinyl)-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0279763
• LogD (pH = 7.4): 3.599196
• Log P: 5.5135984
• 摩尔折射率: 177.661 cm^3
• 极化性: 67.889725 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.34
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8