[(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 860291
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1C[C@@H](CO)C[C@@H](C1)CN(C)C)C
• InChI: InChI=1S/C16H28N4O2S/c1-5-17-16-18-11(2)14(23-16)15(22)20-8-12(7-19(3)4)6-13(9-20)10-21/h12-13,21H,5-10H2,1-4H3,(H,17,18)/t12-,13+/m1/s1
• InChIKey: UNFVVERFUYJMSA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.082952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1778016
• LogD (pH = 7.4): -1.8893952
• Log P: 0.20649123
• 摩尔折射率: 95.4013 cm^3
• 极化性: 35.55681 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.26
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6