1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 340869
• 分子式: C16H22ClNO3
• 平均质量: 311.80378
• 单一同位素质量: 311.12882125
• SMILES: N1(C(=O)COC)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: COCC(=O)N1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C16H22ClNO3/c1-21-11-15(20)18-8-6-16(12-19,7-9-18)10-13-4-2-3-5-14(13)17/h2-5,19H,6-12H2,1H3
• InChIKey: OEVKDPGNOMVWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-methoxyethanone
• 别名: [4-(2-chlorobenzyl)-1-(methoxyacetyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5820208
• LogD (pH = 7.4): 1.5820208
• Log P: 1.5820208
• 摩尔折射率: 83.1539 cm^3
• 极化性: 32.346474 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4