N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-oxo-2-phenyl-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 633129
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: C(=O)(C(=O)c1ccccc1)N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C26H39N3O2/c30-25(23-11-3-1-4-12-23)26(31)29(19-18-27-15-7-2-8-16-27)21-22-10-9-17-28(20-22)24-13-5-6-14-24/h1,3-4,11-12,22,24H,2,5-10,13-21H2
• InChIKey: KJSBGRQXDGFUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-oxo-2-phenyl-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-oxo-2-phenyl-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-2-oxo-2-phenyl-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3742374
• LogD (pH = 7.4): 1.7845057
• Log P: 3.883573
• 摩尔折射率: 126.6159 cm^3
• 极化性: 49.290916 Å^3
• 极化表面积: 43.86 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: 3.8
• LOG S: -2.53
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8