3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one

• ChemBase编号: 638595
• 分子式: C32H45FN4O4
• 平均质量: 568.7225032
• 单一同位素质量: 568.34248416
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(F)cccc4)CC3)CCN(Cc3c(c(OC)ccc3)OC)C2)CCC(CC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCC(CC1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C32H45FN4O4/c1-40-30-9-5-6-25(32(30)41-2)23-34-15-14-28(24(22-34)10-11-31(39)37-16-12-26(38)13-17-37)35-18-20-36(21-19-35)29-8-4-3-7-27(29)33/h3-9,24,26,28,38H,10-23H2,1-2H3/t24-,28+/m0/s1
• InChIKey: VKFUMQNYXXXZAR-RBJSKKJNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• 别名: 1-(3-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3368815
• LogD (pH = 7.4): 1.187615
• Log P: 2.5137362
• 摩尔折射率: 160.3669 cm^3
• 极化性: 61.602146 Å^3
• 极化表面积: 68.72 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.13
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 7