1-[(4-{[1-(2-methoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 356933
• 分子式: C31H38N4O3
• 平均质量: 514.65842
• 单一同位素质量: 514.2943911
• SMILES: C(=O)(N1CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C31H38N4O3/c1-37-30-9-3-2-8-29(30)31(36)35-15-5-7-27(23-35)24-38-28-12-10-25(11-13-28)21-33-16-18-34(19-17-33)22-26-6-4-14-32-20-26/h2-4,6,8-14,20,27H,5,7,15-19,21-24H2,1H3
• InChIKey: OTOHFMFQRNPYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(2-methoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(4-{[1-(2-methoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(4-{[1-(2-methoxybenzoyl)-3-piperidinyl]methoxy}benzyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2380172
• LogD (pH = 7.4): 2.981635
• Log P: 3.5632527
• 摩尔折射率: 151.1449 cm^3
• 极化性: 58.34107 Å^3
• 极化表面积: 58.14 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: 0
• Log P: 3.91
• LOG S: -3.59
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8