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

• ChemBase编号: 437204
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N2CCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C30H42N4O2/c1-36-29-12-6-5-11-28(29)33-21-19-32(20-22-33)27-15-18-31(23-25-9-3-2-4-10-25)24-26(27)13-14-30(35)34-16-7-8-17-34/h2-6,9-12,26-27H,7-8,13-24H2,1H3/t26-,27+/m0/s1
• InChIKey: FKJLCZOOMMWUEZ-RRPNLBNLSA-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-(pyrrolidin-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-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{(3S*,4R*)-1-benzyl-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-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): -0.86917853
• LogD (pH = 7.4): 1.702041
• Log P: 3.6164434
• 摩尔折射率: 147.504 cm^3
• 极化性: 56.979588 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.08
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7