N-(3-cyclopentylpropyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 397602
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCC(C(=O)N(CCCC2CCCC2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C23H34N2O3/c1-24(14-6-10-18-7-3-4-8-18)23(27)20-12-13-22(26)25(17-20)16-19-9-5-11-21(15-19)28-2/h5,9,11,15,18,20H,3-4,6-8,10,12-14,16-17H2,1-2H3
• InChIKey: VEBVUQGFJWTBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-1-(3-methoxybenzyl)-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): 3.1553967
• LogD (pH = 7.4): 3.155397
• Log P: 3.155397
• 摩尔折射率: 110.9559 cm^3
• 极化性: 43.26602 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7