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

• ChemBase编号: 679366
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N(C(=O)c1ccncc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccncc1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N3O2/c1-20-5-2-3-6-23(20)18-27-14-10-21(11-15-27)17-28(19-24-7-4-16-30-24)25(29)22-8-12-26-13-9-22/h2-3,5-6,8-9,12-13,21,24H,4,7,10-11,14-19H2,1H3
• InChIKey: AIPMUGRTCPOSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09783612
• LogD (pH = 7.4): 1.3892198
• Log P: 3.1974561
• 摩尔折射率: 120.9505 cm^3
• 极化性: 46.48397 Å^3
• 极化表面积: 45.67 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: 3.29
• LOG S: -3.26
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7