1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 429047
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)CCC(C(=O)NCC2(N3CCCCC3)CCCC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C25H37N3O3/c1-31-22-10-4-3-9-20(22)17-27-18-21(11-12-23(27)29)24(30)26-19-25(13-5-6-14-25)28-15-7-2-8-16-28/h3-4,9-10,21H,2,5-8,11-19H2,1H3,(H,26,30)
• InChIKey: UVQPBZIQGNXARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-6-oxo-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.722794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73237544
• LogD (pH = 7.4): 0.68574333
• Log P: 2.598304
• 摩尔折射率: 122.1001 cm^3
• 极化性: 47.748146 Å^3
• 极化表面积: 61.88 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: 3.62
• LOG S: -3.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6