2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 674445
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(sc(nc1C)C)CC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-14-18(25-15(2)22-14)11-19(24)21-13-17(16-7-6-8-20-12-16)23-9-4-3-5-10-23/h6-8,12,17H,3-5,9-11,13H2,1-2H3,(H,21,24)
• InChIKey: NVALEROLFVBMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.311206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72151566
• LogD (pH = 7.4): 0.998902
• Log P: 1.5089731
• 摩尔折射率: 100.3962 cm^3
• 极化性: 38.89274 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6