4-[4-(cyclopentylamino)piperidin-1-yl]-N-(1-phenylethyl)benzamide

• ChemBase编号: 850445
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(NC3CCCC3)CC2)cc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)NC1CCCC1
• InChI: InChI=1S/C25H33N3O/c1-19(20-7-3-2-4-8-20)26-25(29)21-11-13-24(14-12-21)28-17-15-23(16-18-28)27-22-9-5-6-10-22/h2-4,7-8,11-14,19,22-23,27H,5-6,9-10,15-18H2,1H3,(H,26,29)
• InChIKey: ILGMHZKMTYXSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopentylamino)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• IUPAC传统名: 4-[4-(cyclopentylamino)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• 别名: 4-[4-(cyclopentylamino)-1-piperidinyl]-N-(1-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.772099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0576437
• LogD (pH = 7.4): 1.3356441
• Log P: 4.295114
• 摩尔折射率: 120.0627 cm^3
• 极化性: 46.08527 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.32
• LOG S: -5.99
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6