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

• ChemBase编号: 457199
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: N(C(=O)c1ncccc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O/c1-21-7-2-3-9-24(21)20-29-15-11-22(12-16-29)18-30(19-23-8-6-13-27-17-23)26(31)25-10-4-5-14-28-25/h2-10,13-14,17,22H,11-12,15-16,18-20H2,1H3
• InChIKey: UKHOLWBNFYLORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30678624
• LogD (pH = 7.4): 1.862308
• Log P: 3.6715183
• 摩尔折射率: 124.7795 cm^3
• 极化性: 47.867573 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7