N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenoxy)-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 662726
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)25(15-18-13-23-24(4)14-18)20(26)21(9-11-22-12-10-21)27-19-7-5-17(3)6-8-19/h5-8,13-14,16,22H,9-12,15H2,1-4H3
• InChIKey: KDKOVHCGURQWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenoxy)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-4-(4-methylphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-isopropyl-4-(4-methylphenoxy)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9422286
• LogD (pH = 7.4): 0.068623506
• Log P: 2.2450104
• 摩尔折射率: 118.1422 cm^3
• 极化性: 41.34954 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.92
• LOG S: -3.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6