4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide

• ChemBase编号: 330906
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(CC2)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1)NC1CCCC1
• InChI: InChI=1S/C25H37N3O/c29-25(27-23-8-4-5-9-23)21-10-12-24(13-11-21)28-18-15-22(16-19-28)26-17-14-20-6-2-1-3-7-20/h6,10-13,22-23,26H,1-5,7-9,14-19H2,(H,27,29)
• InChIKey: HWXMJCRTHQLDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide
• IUPAC传统名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide
• 别名: 4-(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-piperidinyl)-N-cyclopentylbenzamide

理论计算性质

JChem

• Acid pKa: 15.793378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9946255
• LogD (pH = 7.4): 1.3715997
• Log P: 4.229385
• 摩尔折射率: 122.3043 cm^3
• 极化性: 46.56491 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 4.74
• LOG S: -6.42
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7