N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 587920
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(C(=O)NCC(c2c(C)cccc2)N(C)C)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H29N3O2/c1-14-7-5-6-8-15(14)16(20(2)3)13-19-17(22)18(23)9-11-21(4)12-10-18/h5-8,16,23H,9-13H2,1-4H3,(H,19,22)
• InChIKey: SETZMNWANQEGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5541368
• LogD (pH = 7.4): -1.0157825
• Log P: 0.9473991
• 摩尔折射率: 93.8988 cm^3
• 极化性: 36.499863 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.4
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5