1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 367739
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cn(nc3)CC)CCC2)CC1)C1CC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H33N5O2/c1-2-26-14-16(13-23-26)12-22-20(27)18-4-3-9-25(15-18)19-7-10-24(11-8-19)21(28)17-5-6-17/h13-14,17-19H,2-12,15H2,1H3,(H,22,27)
• InChIKey: OJHLTICLNYPVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.381792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0020692
• LogD (pH = 7.4): -1.7032081
• Log P: 0.37855884
• 摩尔折射率: 120.321 cm^3
• 极化性: 41.969128 Å^3
• 极化表面积: 70.47 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: 0.23
• LOG S: -3.53
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6