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

• ChemBase编号: 356806
• 分子式: C35H44N4O2
• 平均质量: 552.74946
• 单一同位素质量: 552.34642667
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2ccccc2)Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C35H44N4O2/c1-41-34-14-8-7-13-33(34)38-23-21-37(22-24-38)32-18-19-36(25-28-9-3-2-4-10-28)26-31(32)15-16-35(40)39-20-17-29-11-5-6-12-30(29)27-39/h2-14,31-32H,15-27H2,1H3/t31-,32+/m0/s1
• InChIKey: UVFTVQFAIKVVNK-AJQTZOPKSA-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-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-(3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4893857
• LogD (pH = 7.4): 3.0606053
• Log P: 4.9750075
• 摩尔折射率: 167.8852 cm^3
• 极化性: 64.749115 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.0
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7