1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[2-(2-oxopiperidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 576992
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCN2C(=O)CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCCN1CCCCC1=O
• InChI: InChI=1S/C26H40N4O2/c1-21-6-2-3-7-23(21)20-28-15-11-24(12-16-28)29-17-9-22(10-18-29)26(32)27-13-19-30-14-5-4-8-25(30)31/h2-3,6-7,22,24H,4-5,8-20H2,1H3,(H,27,32)
• InChIKey: RTJDOVQGYOPTKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.848679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4519544
• LogD (pH = 7.4): -0.9668381
• Log P: 1.8618246
• 摩尔折射率: 129.9804 cm^3
• 极化性: 50.366905 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.93
• LOG S: -2.31
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7