1-(pyrrolidin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopentane-1-carboxamide

• ChemBase编号: 592221
• 分子式: C21H29F3N4O
• 平均质量: 410.4763696
• 单一同位素质量: 410.22934623
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O/c22-21(23,24)16-7-8-18(25-14-16)27-11-5-6-17(15-27)26-19(29)20(9-1-2-10-20)28-12-3-4-13-28/h7-8,14,17H,1-6,9-13,15H2,(H,26,29)
• InChIKey: ZPQVSJOYNOMZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-(pyrrolidin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopentane-1-carboxamide
• 别名: 1-(1-pyrrolidinyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.7819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4192991
• LogD (pH = 7.4): 2.2746515
• Log P: 3.7034955
• 摩尔折射率: 106.6447 cm^3
• 极化性: 39.787464 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.82
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4