N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 858098
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(CCC(c1ccccc1)O)C)CCC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C19H30N2O2/c1-20-13-10-16(11-14-20)8-9-19(23)21(2)15-12-18(22)17-6-4-3-5-7-17/h3-7,16,18,22H,8-15H2,1-2H3
• InChIKey: HDKOOMHNOXGOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.442666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6789051
• LogD (pH = 7.4): -0.35023248
• Log P: 1.6909577
• 摩尔折射率: 94.6022 cm^3
• 极化性: 36.894012 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7