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

• ChemBase编号: 444906
• 分子式: C29H39FN4O
• 平均质量: 478.6445632
• 单一同位素质量: 478.31079011
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC(N3CCCC3)c3ccc(cc3)F)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C29H39FN4O/c30-24-9-7-22(8-10-24)28(34-17-3-4-18-34)21-31-25-15-19-33(20-16-25)27-13-11-26(12-14-27)32-29(35)23-5-1-2-6-23/h7-14,23,25,28,31H,1-6,15-21H2,(H,32,35)
• InChIKey: VWWKRUDDXRRPIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1397527
• LogD (pH = 7.4): 2.7018714
• Log P: 4.983076
• 摩尔折射率: 142.1665 cm^3
• 极化性: 54.079792 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.94
• LOG S: -5.58
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8