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

• ChemBase编号: 552361
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)C1(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)C1(CCNCC1)Oc1cccnc1C)C1CC1
• InChI: InChI=1S/C20H27N5O2/c1-15-18(4-3-9-22-15)27-20(7-10-21-11-8-20)19(26)25(17-5-6-17)14-16-12-23-24(2)13-16/h3-4,9,12-13,17,21H,5-8,10-11,14H2,1-2H3
• InChIKey: VVROWBRBBOUSIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1972344
• LogD (pH = 7.4): -1.8458744
• Log P: 0.33746818
• 摩尔折射率: 113.5794 cm^3
• 极化性: 39.73392 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.44
• LOG S: -2.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6