N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 849081
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-18(25-14(2)20-13)19(23)21-16-7-5-9-22(12-16)11-15-6-4-8-17(10-15)24-3/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3,(H,21,23)
• InChIKey: SVQMQAVYJKERSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43912822
• LogD (pH = 7.4): 1.9305588
• Log P: 2.1442401
• 摩尔折射率: 100.3639 cm^3
• 极化性: 38.434715 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4