4-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 421212
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H29N3OS/c1-15(2)21-23-16(3)19(26-21)20(25)22-11-13-24-12-7-10-18(14-24)17-8-5-4-6-9-17/h4-6,8-9,15,18H,7,10-14H2,1-3H3,(H,22,25)
• InChIKey: FWLRQLISZUNZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.855402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3963124
• LogD (pH = 7.4): 3.1341794
• Log P: 3.7045388
• 摩尔折射率: 107.9869 cm^3
• 极化性: 41.357586 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.85
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6