1-(carbamoylmethyl)-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 649699
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CN(CC(=O)N)CCC1)C1CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H29N5O2/c1-12-16(13(2)21(3)20-12)10-23(15-6-7-15)18(25)14-5-4-8-22(9-14)11-17(19)24/h14-15H,4-11H2,1-3H3,(H2,19,24)
• InChIKey: VXLONHSPSRXMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.919116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2203918
• LogD (pH = 7.4): -0.6231939
• Log P: -0.320533
• 摩尔折射率: 108.2068 cm^3
• 极化性: 37.02374 Å^3
• 极化表面积: 84.46 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: 0.05
• LOG S: -3.09
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6