1-(cyclopropylmethyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 692998
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CC3CC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1CC1CC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O/c1-15-13-16(2)25(23-15)19-10-8-18(9-11-19)22-21(26)20-5-3-4-12-24(20)14-17-6-7-17/h8-11,13,17,20H,3-7,12,14H2,1-2H3,(H,22,26)
• InChIKey: XYXSEYPRBCEIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.383298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8046347
• LogD (pH = 7.4): 2.5776029
• Log P: 3.3621044
• 摩尔折射率: 106.2822 cm^3
• 极化性: 40.618916 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5