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

• ChemBase编号: 403316
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: N(C(=O)c1ccncc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccncc1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H30N4O/c1-21-5-2-3-7-25(21)20-29-15-10-22(11-16-29)18-30(19-23-6-4-12-28-17-23)26(31)24-8-13-27-14-9-24/h2-9,12-14,17,22H,10-11,15-16,18-20H2,1H3
• InChIKey: SFLXJWJGJYCFSL-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-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08185726
• LogD (pH = 7.4): 1.4764224
• Log P: 3.285668
• 摩尔折射率: 125.1515 cm^3
• 极化性: 47.861828 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: -3.38
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7