1-cyclohexyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 538733
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C19H31N3OS/c1-15-18(24-14-20-15)10-11-21(2)19(23)16-8-12-22(13-9-16)17-6-4-3-5-7-17/h14,16-17H,3-13H2,1-2H3
• InChIKey: KOSZHMLHECTJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82081586
• LogD (pH = 7.4): 0.09572938
• Log P: 2.638697
• 摩尔折射率: 100.0618 cm^3
• 极化性: 38.75965 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.78
• LOG S: -4.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5