N-[(3-methylphenyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 777267
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCc2cc(ccc2)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H34N4O/c1-20-4-2-5-22(16-20)17-27-25(30)23-6-3-13-29(19-23)24-9-14-28(15-10-24)18-21-7-11-26-12-8-21/h2,4-5,7-8,11-12,16,23-24H,3,6,9-10,13-15,17-19H2,1H3,(H,27,30)
• InChIKey: KLDSEUKDVOFQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-methylbenzyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.863432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0657356
• LogD (pH = 7.4): -0.15403593
• Log P: 2.6074224
• 摩尔折射率: 122.4955 cm^3
• 极化性: 47.54944 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6