N-cyclopentyl-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 430623
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: C(=O)(N1CC(CC2CC2)(CO)CCC1)NC1CCCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)NC1CCCC1)CC1CC1
• InChI: InChI=1S/C16H28N2O2/c19-12-16(10-13-6-7-13)8-3-9-18(11-16)15(20)17-14-4-1-2-5-14/h13-14,19H,1-12H2,(H,17,20)
• InChIKey: YGUHGUBPMJKKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-cyclopentyl-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-cyclopentyl-3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.937479
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6868926
• LogD (pH = 7.4): 1.6868954
• Log P: 1.6868954
• 摩尔折射率: 78.9807 cm^3
• 极化性: 30.980137 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4