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

• ChemBase编号: 326905
• 分子式: C16H26ClN3O2
• 平均质量: 327.84954
• 单一同位素质量: 327.17135477
• SMILES: N1(c2ncc(cc2)Cl)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C16H26ClN3O2/c1-19(5-6-22-2)9-13-7-14(12-21)11-20(10-13)16-4-3-15(17)8-18-16/h3-4,8,13-14,21H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LXQNHVNEBQFISQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.818787 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.430139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8457986
• LogD (pH = 7.4): -0.38583454
• Log P: 1.5139585
• 摩尔折射率: 90.9633 cm^3

Provided by Chembridge

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.23