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

• ChemBase编号: 371606
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CC(=O)N)CCCC2)cc1
• Canonical SMILES: NC(=O)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-11-14(2)24(22-13)16-8-6-15(7-9-16)21-19(26)17-5-3-4-10-23(17)12-18(20)25/h6-9,11,17H,3-5,10,12H2,1-2H3,(H2,20,25)(H,21,26)
• InChIKey: HPXQMFANYYRXRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.374756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75497586
• LogD (pH = 7.4): 1.2410231
• Log P: 1.2525678
• 摩尔折射率: 102.247 cm^3
• 极化性: 38.862827 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.93
• LOG S: -2.59
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5