4-hydroxy-1-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 502582
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(C1(CCN(CC1)C)O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C19H28N2O2/c1-14(16-8-7-15-5-3-4-6-17(15)13-16)20-18(22)19(23)9-11-21(2)12-10-19/h7-8,13-14,23H,3-6,9-12H2,1-2H3,(H,20,22)
• InChIKey: JFACLPCGOJZCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.708811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5442669
• LogD (pH = 7.4): 1.223339
• Log P: 2.2243953
• 摩尔折射率: 93.0693 cm^3
• 极化性: 36.005722 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3