N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 621425
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1([nH]nc(c1)CN(C(=O)C1(Oc2cnc(cc2)C)CCNCC1)C)C1CC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCNCC1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-3-6-17(12-22-14)27-20(7-9-21-10-8-20)19(26)25(2)13-16-11-18(24-23-16)15-4-5-15/h3,6,11-12,15,21H,4-5,7-10,13H2,1-2H3,(H,23,24)
• InChIKey: KJDFNWQOGZWDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9327714
• LogD (pH = 7.4): -1.7265809
• Log P: 0.4530301
• 摩尔折射率: 102.9731 cm^3
• 极化性: 39.734264 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6