1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol

• ChemBase编号: 370545
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O)C
• InChI: InChI=1S/C20H27N3O2S/c1-14-18(26-20(21-2)22-14)19(25)23-12-10-16(11-13-23)17(24)9-8-15-6-4-3-5-7-15/h3-7,16-17,24H,8-13H2,1-2H3,(H,21,22)
• InChIKey: SFQQOPGSRDEDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol
• IUPAC传统名: 1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol
• 别名: 1-(1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-4-piperidinyl)-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.884451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6468093
• LogD (pH = 7.4): 2.6469967
• Log P: 2.6469991
• 摩尔折射率: 106.362 cm^3
• 极化性: 39.83759 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6