[(3R,5R)-5-(morpholin-4-ylmethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 826318
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H](CO)C[C@@H](C1)CN1CCOCC1
• InChI: InChI=1S/C18H29N3O3S/c1-2-3-17-19-16(13-25-17)18(23)21-10-14(8-15(11-21)12-22)9-20-4-6-24-7-5-20/h13-15,22H,2-12H2,1H3/t14-,15-/m1/s1
• InChIKey: FIORIHXJEVBPLZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81645006
• LogD (pH = 7.4): 0.66028035
• Log P: 0.8643647
• 摩尔折射率: 98.9811 cm^3
• 极化性: 38.07936 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -3.12
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6