N-methyl-4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 383831
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C1(C(=O)N(CCc2c[nH]nc2)C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: CN(C(=O)C1(CCNCC1)Oc1cccnc1C)CCc1c[nH]nc1
• InChI: InChI=1S/C18H25N5O2/c1-14-16(4-3-8-20-14)25-18(6-9-19-10-7-18)17(24)23(2)11-5-15-12-21-22-13-15/h3-4,8,12-13,19H,5-7,9-11H2,1-2H3,(H,21,22)
• InChIKey: JVQHQMPLZXURPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: N-methyl-4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: N-methyl-4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -2.1464548
• Log P: 0.03688877
• 摩尔折射率: 95.9072 cm^3
• 极化性: 36.862198 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.295603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4978752

Provided by Chembridge

• Log P: 0.23
• LOG S: -3.21
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2