N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 343208
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCc2occc2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C23H31N3O2/c27-23(18-4-1-2-5-18)25-20-7-9-21(10-8-20)26-15-12-19(13-16-26)24-14-11-22-6-3-17-28-22/h3,6-10,17-19,24H,1-2,4-5,11-16H2,(H,25,27)
• InChIKey: HLVCGDBKSGWPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[2-(2-furyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27146107
• LogD (pH = 7.4): 1.2006801
• Log P: 3.4763713
• 摩尔折射率: 113.9761 cm^3
• 极化性: 43.054802 Å^3
• 极化表面积: 57.51 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: 2
• Log P: 3.42
• LOG S: -5.21
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 7