N-[(5-chloro-2-propoxyphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 602821
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: C1(C(=O)NCc2c(ccc(c2)Cl)OCCC)(CCN(CC1)C)O
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)C1(O)CCN(CC1)C)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-3-10-23-15-5-4-14(18)11-13(15)12-19-16(21)17(22)6-8-20(2)9-7-17/h4-5,11,22H,3,6-10,12H2,1-2H3,(H,19,21)
• InChIKey: KWPHMTWIWWOBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-(5-chloro-2-propoxybenzyl)-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.618989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0873922
• LogD (pH = 7.4): 0.680213
• Log P: 1.6812699
• 摩尔折射率: 91.7089 cm^3
• 极化性: 35.761814 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.34
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6