[(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 734335
• 分子式: C19H30ClFN2O2
• 平均质量: 372.9051032
• 单一同位素质量: 372.19798411
• SMILES: c1(c(c(ccc1F)C)Cl)CN1C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C19H30ClFN2O2/c1-14-4-5-18(21)17(19(14)20)12-23-10-15(8-16(11-23)13-24)9-22(2)6-7-25-3/h4-5,15-16,24H,6-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: SIEBNVOTJNVUFF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(2-chloro-6-fluoro-3-methylbenzyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5217783
• LogD (pH = 7.4): 0.40687725
• Log P: 2.6266496
• 摩尔折射率: 102.1784 cm^3
• 极化性: 39.366592 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8