N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 755251
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2CNC(=O)CC2)cccn1
• Canonical SMILES: O=C1CCC(CN1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-24(14-15-6-3-2-4-7-15)19-16(8-5-11-21-19)12-23-20(26)17-9-10-18(25)22-13-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: OOSBODXJFDVRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.207273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9055336
• LogD (pH = 7.4): 1.5704372
• Log P: 1.59412
• 摩尔折射率: 101.4741 cm^3
• 极化性: 38.419437 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.09
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6