1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(quinolin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 374516
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c3c(ncc2)cccc3)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C25H27N3O3/c1-27(16-19-12-13-26-23-9-4-3-8-22(19)23)25(30)20-10-11-24(29)28(17-20)15-18-6-5-7-21(14-18)31-2/h3-9,12-14,20H,10-11,15-17H2,1-2H3
• InChIKey: ZGWRDPDCSAFWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(quinolin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(quinolin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-methyl-6-oxo-N-(4-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5250235
• LogD (pH = 7.4): 2.5562127
• Log P: 2.5566266
• 摩尔折射率: 119.0668 cm^3
• 极化性: 47.318283 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.14
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5