N-[2-(dimethylamino)-1-phenylethyl]-4-hydroxy-N,1-dimethylpiperidine-4-carboxamide

• ChemBase编号: 464296
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)C1(CCN(CC1)C)O
• Canonical SMILES: CN(C(c1ccccc1)CN(C)C)C(=O)C1(O)CCN(CC1)C
• InChI: InChI=1S/C18H29N3O2/c1-19(2)14-16(15-8-6-5-7-9-15)21(4)17(22)18(23)10-12-20(3)13-11-18/h5-9,16,23H,10-14H2,1-4H3
• InChIKey: XXXSHDBUDQOPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-4-hydroxy-N,1-dimethylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-4-hydroxy-N,1-dimethylpiperidine-4-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-4-hydroxy-N,1-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.725968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5998116
• LogD (pH = 7.4): -1.0538081
• Log P: 0.65765375
• 摩尔折射率: 93.7543 cm^3
• 极化性: 36.577557 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 0.68
• LOG S: -2.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5