N-(1-cycloheptylpiperidin-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 562301
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1(CC(NC(=O)CCc2c(ncs2)C)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCc1scnc1C
• InChI: InChI=1S/C19H31N3OS/c1-15-18(24-14-20-15)10-11-19(23)21-16-7-6-12-22(13-16)17-8-4-2-3-5-9-17/h14,16-17H,2-13H2,1H3,(H,21,23)
• InChIKey: LSKGHDRMXIEEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.628684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27252874
• LogD (pH = 7.4): 0.98075926
• Log P: 3.1229467
• 摩尔折射率: 99.269 cm^3
• 极化性: 38.759663 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5