4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 502701
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C1(C(=O)NCCN2c3c(CCC2)cccc3)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: Cc1ncccc1OC1(CCNCC1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H30N4O2/c1-18-21(9-4-12-25-18)29-23(10-13-24-14-11-23)22(28)26-15-17-27-16-5-7-19-6-2-3-8-20(19)27/h2-4,6,8-9,12,24H,5,7,10-11,13-17H2,1H3,(H,26,28)
• InChIKey: MUOUDOHVNMXKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.103355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.691392
• LogD (pH = 7.4): -0.2938595
• Log P: 1.8901163
• 摩尔折射率: 114.3837 cm^3
• 极化性: 44.064266 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.63
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6