1-cyclopentyl-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 650112
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(CC(C(=O)N(Cc2c(OC)cccc2)CCO)CCC1=O)C1CCCC1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)C1CCCC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H30N2O4/c1-27-19-9-5-2-6-16(19)14-22(12-13-24)21(26)17-10-11-20(25)23(15-17)18-7-3-4-8-18/h2,5-6,9,17-18,24H,3-4,7-8,10-15H2,1H3
• InChIKey: FBRASSSTDGQORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3390981
• LogD (pH = 7.4): 1.3390986
• Log P: 1.3390986
• 摩尔折射率: 103.2384 cm^3
• 极化性: 40.21675 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.54
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7