3-[(3-hydroxy-3-phenylpropyl)(methyl)amino]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 349955
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(CCN(CCC(c1ccccc1)O)C)Nc1cnccc1
• Canonical SMILES: CN(CCC(c1ccccc1)O)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C18H23N3O2/c1-21(12-9-17(22)15-6-3-2-4-7-15)13-10-18(23)20-16-8-5-11-19-14-16/h2-8,11,14,17,22H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: LUQHUPQTQQGESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxy-3-phenylpropyl)(methyl)amino]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[(3-hydroxy-3-phenylpropyl)(methyl)amino]-N-(pyridin-3-yl)propanamide
• 别名: 3-[(3-hydroxy-3-phenylpropyl)(methyl)amino]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.665734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9440063
• LogD (pH = 7.4): -0.31363162
• Log P: 1.2758929
• 摩尔折射率: 92.333 cm^3
• 极化性: 35.254383 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.29
• LOG S: -3.44
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8