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

• ChemBase编号: 349760
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: c1(ncc(s1)CN1CC(CO)(CCCc2ccccc2)CCC1)N(C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H31N3OS/c1-23(2)20-22-14-19(26-20)15-24-13-7-12-21(16-24,17-25)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,25H,6-7,10-13,15-17H2,1-2H3
• InChIKey: RPRFXHSJIQBNTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5555326
• LogD (pH = 7.4): 3.3269582
• Log P: 4.2782474
• 摩尔折射率: 110.1795 cm^3
• 极化性: 42.267406 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.26
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7