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

• ChemBase编号: 765065
• 分子式: C16H23ClN2O3S
• 平均质量: 358.88342
• 单一同位素质量: 358.11179129
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C16H23ClN2O3S/c17-15-2-1-14(23-15)16(21)19-9-12(7-13(10-19)11-20)8-18-3-5-22-6-4-18/h1-2,12-13,20H,3-11H2/t12-,13-/m1/s1
• InChIKey: ZQNXQMYBDXHTHS-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(5-chlorothiophene-2-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-chlorothiophene-2-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5-chloro-2-thienyl)carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4586279
• LogD (pH = 7.4): 1.0255708
• Log P: 1.2344743
• 摩尔折射率: 91.3307 cm^3
• 极化性: 35.484898 Å^3
• 极化表面积: 53.01 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: 0.56
• LOG S: -2.45
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4