1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 727398
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)C)NCc1ccccn1
• InChI: InChI=1S/C25H34N4O/c1-20-7-9-21(10-8-20)18-28-15-11-24(12-16-28)29-14-4-5-22(19-29)25(30)27-17-23-6-2-3-13-26-23/h2-3,6-10,13,22,24H,4-5,11-12,14-19H2,1H3,(H,27,30)
• InChIKey: YFCGPJQKBUBSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(4-methylbenzyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.390471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.470853
• LogD (pH = 7.4): -0.19783738
• Log P: 2.6888943
• 摩尔折射率: 121.9733 cm^3
• 极化性: 47.550526 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