N-[3-(azepan-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 419029
• 分子式: C23H34FN3O2
• 平均质量: 403.5333632
• 单一同位素质量: 403.26350556
• SMILES: N1(C(=O)CCC(C(=O)N(CCCN2CCCCCC2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C23H34FN3O2/c1-25(13-8-16-26-14-6-2-3-7-15-26)23(29)20-11-12-22(28)27(18-20)17-19-9-4-5-10-21(19)24/h4-5,9-10,20H,2-3,6-8,11-18H2,1H3
• InChIKey: YMLOLFHEOUYHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(azepan-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(1-azepanyl)propyl]-1-(2-fluorobenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0660511
• LogD (pH = 7.4): 0.11435226
• Log P: 2.348411
• 摩尔折射率: 113.9136 cm^3
• 极化性: 43.77561 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7