4-hydroxy-1-methyl-N-{3-[methyl(phenyl)amino]propyl}piperidine-4-carboxamide

• ChemBase编号: 332289
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C1(C(=O)NCCCN(c2ccccc2)C)(CCN(CC1)C)O
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)C1(O)CCN(CC1)C
• InChI: InChI=1S/C17H27N3O2/c1-19-13-9-17(22,10-14-19)16(21)18-11-6-12-20(2)15-7-4-3-5-8-15/h3-5,7-8,22H,6,9-14H2,1-2H3,(H,18,21)
• InChIKey: ALHJUNDCMBRSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-{3-[methyl(phenyl)amino]propyl}piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-{3-[methyl(phenyl)amino]propyl}piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-{3-[methyl(phenyl)amino]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4360032
• LogD (pH = 7.4): -0.40488777
• Log P: 0.60081744
• 摩尔折射率: 89.9387 cm^3
• 极化性: 34.35072 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.17
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6