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

• ChemBase编号: 382861
• 分子式: C21H24ClF3N2OS
• 平均质量: 444.9412696
• 单一同位素质量: 444.12499674
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H24ClF3N2OS/c1-26(20(28)18-7-8-19(22)29-18)13-16-5-3-10-27(14-16)11-9-15-4-2-6-17(12-15)21(23,24)25/h2,4,6-8,12,16H,3,5,9-11,13-14H2,1H3
• InChIKey: SSHONEHXWFQWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1993084
• LogD (pH = 7.4): 3.8155253
• Log P: 5.374107
• 摩尔折射率: 111.296 cm^3
• 极化性: 41.737457 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6