1-[(3-methoxyphenyl)methyl]-N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 367514
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: N1(C(=O)CCC(C(=O)NC(c2c3c(ccc2)cccc3)(C)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NC(c1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C27H30N2O3/c1-27(2,24-13-7-10-20-9-4-5-12-23(20)24)28-26(31)21-14-15-25(30)29(18-21)17-19-8-6-11-22(16-19)32-3/h4-13,16,21H,14-15,17-18H2,1-3H3,(H,28,31)
• InChIKey: MRHNKRZCYHTYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[1-methyl-1-(1-naphthyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.139057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8619242
• LogD (pH = 7.4): 3.8619242
• Log P: 3.8619242
• 摩尔折射率: 125.756 cm^3
• 极化性: 50.068592 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.23
• LOG S: -4.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5