4-(1H-pyrazol-1-ylmethyl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 842879
• 分子式: C17H19F3N4OS
• 平均质量: 384.4191696
• 单一同位素质量: 384.12316691
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C17H19F3N4OS/c18-17(19,20)26-15-4-1-3-14(11-15)22-16(25)23-9-5-13(6-10-23)12-24-8-2-7-21-24/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,22,25)
• InChIKey: JACRTCNEEWTQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-ylmethyl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 4-(pyrazol-1-ylmethyl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• 别名: 4-(1H-pyrazol-1-ylmethyl)-N-{3-[(trifluoromethyl)thio]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.120255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9916968
• LogD (pH = 7.4): 3.9918299
• Log P: 3.9918323
• 摩尔折射率: 107.619 cm^3
• 极化性: 35.335907 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5