methyl 4-{[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]carbamoyl}butanoate

• ChemBase编号: 837367
• 分子式: C24H43N3O3
• 平均质量: 421.61652
• 单一同位素质量: 421.33044225
• SMILES: N1(CC(CN(C(=O)CCCC(=O)OC)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H43N3O3/c1-30-24(29)13-7-12-23(28)27(18-17-25-14-5-2-6-15-25)20-21-9-8-16-26(19-21)22-10-3-4-11-22/h21-22H,2-20H2,1H3
• InChIKey: CJIQLOZVFBKPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]carbamoyl}butanoate
• 别名: methyl 5-{[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6532166
• LogD (pH = 7.4): -0.83040386
• Log P: 2.5850654
• 摩尔折射率: 121.2673 cm^3
• 极化性: 47.77171 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10