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

• ChemBase编号: 768080
• 分子式: C24H29F3N4O
• 平均质量: 446.5084696
• 单一同位素质量: 446.22934623
• SMILES: C(C(F)(F)F)(NC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C24H29F3N4O/c25-24(26,27)22(21-7-3-4-14-28-21)29-19-12-15-31(16-13-19)20-10-8-18(9-11-20)30-23(32)17-5-1-2-6-17/h3-4,7-11,14,17,19,22,29H,1-2,5-6,12-13,15-16H2,(H,30,32)
• InChIKey: YGACAGCCHMZLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[2,2,2-trifluoro-1-(2-pyridinyl)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): 4.3360753
• LogD (pH = 7.4): 4.386346
• Log P: 4.387017
• 摩尔折射率: 119.2361 cm^3
• 极化性: 44.51843 Å^3
• 极化表面积: 57.26 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: 3.75
• LOG S: -6.21
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6