2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 426767
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(nc(cc1C)C)CC(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H31N5O/c1-14-11-15(2)23(20-14)13-18(24)19-16-5-4-8-22(12-16)17-6-9-21(3)10-7-17/h11,16-17H,4-10,12-13H2,1-3H3,(H,19,24)
• InChIKey: UCUYSPUCSZGUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.429336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6337605
• LogD (pH = 7.4): -1.9692533
• Log P: 0.13776931
• 摩尔折射率: 108.1875 cm^3
• 极化性: 37.403496 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.34
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4