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

• ChemBase编号: 637062
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(CC(C(=O)N(Cc2cc(OC)ccc2)CCOC)CCC1=O)C1CCCC1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)C1CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H32N2O4/c1-27-13-12-23(15-17-6-5-9-20(14-17)28-2)22(26)18-10-11-21(25)24(16-18)19-7-3-4-8-19/h5-6,9,14,18-19H,3-4,7-8,10-13,15-16H2,1-2H3
• InChIKey: KVKGVMHVZNXIDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9822247
• LogD (pH = 7.4): 1.9822252
• Log P: 1.9822252
• 摩尔折射率: 107.9896 cm^3
• 极化性: 42.12616 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.06
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8