(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol

• ChemBase编号: 696984
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(ncc(s1)CN1CC(CCc2ccccc2)(CO)CCC1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H29N3OS/c1-22(2)19-21-13-18(25-19)14-23-12-6-10-20(15-23,16-24)11-9-17-7-4-3-5-8-17/h3-5,7-8,13,24H,6,9-12,14-16H2,1-2H3
• InChIKey: BXSGZOVJWQKVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• 别名: [1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1047384
• LogD (pH = 7.4): 2.8757482
• Log P: 3.8336785
• 摩尔折射率: 105.5785 cm^3
• 极化性: 40.42476 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.98
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6