N-cyclopropyl-1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 783483
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(Cc3c(ccc(c3)OC)OC)CC2)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)OC
• InChI: InChI=1S/C23H35N3O3/c1-28-21-5-6-22(29-2)18(15-21)16-25-11-9-20(10-12-25)26-13-7-17(8-14-26)23(27)24-19-3-4-19/h5-6,15,17,19-20H,3-4,7-14,16H2,1-2H3,(H,24,27)
• InChIKey: MDXSRVBFKADSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(2,5-dimethoxybenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7450395
• LogD (pH = 7.4): -0.86097676
• Log P: 1.5815148
• 摩尔折射率: 115.2902 cm^3
• 极化性: 45.057617 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.23
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5