2-chloro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 440008
• 分子式: C22H25ClF3N3O
• 平均质量: 439.9016096
• 单一同位素质量: 439.16382478
• SMILES: C(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H25ClF3N3O/c1-28(21(30)18-7-9-27-20(23)13-18)14-17-5-3-10-29(15-17)11-8-16-4-2-6-19(12-16)22(24,25)26/h2,4,6-7,9,12-13,17H,3,5,8,10-11,14-15H2,1H3
• InChIKey: XWWGVVJPCNDDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyridine-4-carboxamide
• 别名: 2-chloro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1028557
• LogD (pH = 7.4): 2.7017999
• Log P: 4.2977343
• 摩尔折射率: 114.1506 cm^3
• 极化性: 42.125698 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.74
• LOG S: -5.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6