[(3S,5R)-1-(5-chlorothiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 649951
• 分子式: C16H25ClN2O3S
• 平均质量: 360.8993
• 单一同位素质量: 360.12744135
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: CN(CCOC)C[C@@H]1CN(C[C@H](C1)CO)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C16H25ClN2O3S/c1-18(5-6-22-2)8-12-7-13(11-20)10-19(9-12)16(21)14-3-4-15(17)23-14/h3-4,12-13,20H,5-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: KZGQGMIPBOSYGQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(5-chlorothiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(5-chlorothiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-[(5-chloro-2-thienyl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8843516
• LogD (pH = 7.4): -0.3969077
• Log P: 1.4059993
• 摩尔折射率: 93.2997 cm^3
• 极化性: 36.197758 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.56
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7