3,5-dimethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 379107
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(c1[nH]c(cc1C)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-11-8-12(2)23-16(11)17(26)24-14-4-3-7-25(10-14)15-6-5-13(9-22-15)18(19,20)21/h5-6,8-9,14,23H,3-4,7,10H2,1-2H3,(H,24,26)
• InChIKey: UXCOBRXLFMNPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrrole-2-carboxamide
• 别名: 3,5-dimethyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.097928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2023582
• LogD (pH = 7.4): 3.387387
• Log P: 3.390393
• 摩尔折射率: 94.7194 cm^3
• 极化性: 33.829624 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.66
• LOG S: -6.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3