N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-N-[2-(piperidin-1-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 744056
• 分子式: C23H41N3O
• 平均质量: 375.59114
• 单一同位素质量: 375.32496295
• SMILES: C1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H41N3O/c1-23(11-12-23)22(27)26(17-16-24-13-5-2-6-14-24)19-20-8-7-15-25(18-20)21-9-3-4-10-21/h20-21H,2-19H2,1H3
• InChIKey: MZPUQPMZRBQFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6210911
• LogD (pH = 7.4): 0.21090366
• Log P: 3.5055504
• 摩尔折射率: 112.9041 cm^3
• 极化性: 44.448112 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -2.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7