1-(carbamoylmethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 388052
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(c(cn1)C(NC(=O)C1CCN(CC(=O)N)CC1)C)C)c1c(C)cccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-14-6-4-5-7-19(14)26-16(3)18(12-23-26)15(2)24-21(28)17-8-10-25(11-9-17)13-20(22)27/h4-7,12,15,17H,8-11,13H2,1-3H3,(H2,22,27)(H,24,28)
• InChIKey: OLYRWTMDUFROLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.336613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54509586
• LogD (pH = 7.4): 1.019418
• Log P: 1.2909036
• 摩尔折射率: 110.5797 cm^3
• 极化性: 42.55724 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 1.19
• LOG S: -3.01
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6