(3R,4R)-4-(azepan-1-yl)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 632460
• 分子式: C19H31ClN4OS
• 平均质量: 398.99364
• 单一同位素质量: 398.19071031
• SMILES: n1c(sc(c1Cl)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)N1CCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C19H31ClN4OS/c20-18-17(26-19(21-18)24-10-5-6-11-24)14-22-12-7-15(16(25)13-22)23-8-3-1-2-4-9-23/h15-16,25H,1-14H2/t15-,16-/m1/s1
• InChIKey: VYMNELLZRJBMDA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33030763
• LogD (pH = 7.4): 0.6177916
• Log P: 3.3596342
• 摩尔折射率: 110.1934 cm^3
• 极化性: 42.1542 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.0
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4