4-chloro-2-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]phenol

• ChemBase编号: 359033
• 分子式: C18H27ClN2O4
• 平均质量: 370.87098
• 单一同位素质量: 370.16593503
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)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)c1cc(Cl)ccc1O
• InChI: InChI=1S/C18H27ClN2O4/c1-20(5-6-25-2)9-13-7-14(12-22)11-21(10-13)18(24)16-8-15(19)3-4-17(16)23/h3-4,8,13-14,22-23H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: QLCSVDUIWZOXGD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]phenol
• IUPAC传统名: 4-chloro-2-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]phenol
• 别名: 4-chloro-2-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 7.6350923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4019185
• LogD (pH = 7.4): 0.10126057
• Log P: 0.36372155
• 摩尔折射率: 99.2308 cm^3
• 极化性: 38.042053 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.46
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7