1-cyclopentyl-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 426839
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(CC(C(=O)N(C2CCOCC2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(C1CCOCC1)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H28N2O3/c1-18(14-8-10-22-11-9-14)17(21)13-6-7-16(20)19(12-13)15-4-2-3-5-15/h13-15H,2-12H2,1H3
• InChIKey: LHFTVXIKIUGVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-6-oxo-N-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42358345
• LogD (pH = 7.4): 0.42358488
• Log P: 0.42358488
• 摩尔折射率: 84.3458 cm^3
• 极化性: 32.98401 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3