N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 633503
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(C1(Oc2c(nccc2)C)CCNCC1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C19H27N5O2/c1-13(11-16-12-14(2)23-24-16)22-18(25)19(6-9-20-10-7-19)26-17-5-4-8-21-15(17)3/h4-5,8,12-13,20H,6-7,9-11H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: RPNGTSDRMNZGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.499127
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.483504
• LogD (pH = 7.4): -2.1309118
• Log P: 0.052457556
• 摩尔折射率: 100.0087 cm^3
• 极化性: 38.621994 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 0.38
• LOG S: -2.13
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6