(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 728688
• 分子式: C19H30ClN3OS
• 平均质量: 383.979
• 单一同位素质量: 383.17981128
• SMILES: n1c(sc(c1Cl)CN1CC(CC=C(C)C)(CO)CCC1)N1CCCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1sc(nc1Cl)N1CCCC1)CC=C(C)C
• InChI: InChI=1S/C19H30ClN3OS/c1-15(2)6-8-19(14-24)7-5-9-22(13-19)12-16-17(20)21-18(25-16)23-10-3-4-11-23/h6,24H,3-5,7-14H2,1-2H3
• InChIKey: NWRCVIPDWBJVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidin-3-yl)methanol
• 别名: [1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2382557
• LogD (pH = 7.4): 3.8863842
• Log P: 4.2559023
• 摩尔折射率: 108.8902 cm^3
• 极化性: 41.102512 Å^3
• 极化表面积: 39.6 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: 2.96
• LOG S: -3.52
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6