1-[(4-{[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]carbamoyl}phenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 429138
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: n1c(NC(=O)c2ccc(CN3CC(C(=O)N)CCC3)cc2)snc1C(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1snc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O2S/c1-12(2)17-21-19(27-23-17)22-18(26)14-7-5-13(6-8-14)10-24-9-3-4-15(11-24)16(20)25/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,20,25)(H,21,22,23,26)
• InChIKey: WUJCIUCPLDOGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]carbamoyl}phenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(3-isopropyl-1,2,4-thiadiazol-5-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(4-{[(3-isopropyl-1,2,4-thiadiazol-5-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.525974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20208992
• LogD (pH = 7.4): 1.5055304
• Log P: 2.8237216
• 摩尔折射率: 108.5051 cm^3
• 极化性: 40.23125 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6