N-(1-methyl-1H-pyrazol-3-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 513960
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)Nc3nn(cc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H34N6O2/c1-24-12-8-19(23-24)22-20(28)16-25-13-6-18(7-14-25)27-11-4-5-17(15-27)21(29)26-9-2-3-10-26/h8,12,17-18H,2-7,9-11,13-16H2,1H3,(H,22,23,28)
• InChIKey: REBLHTIWMPZENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-3-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(1-methylpyrazol-3-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• 别名: N-(1-methyl-1H-pyrazol-3-yl)-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.415121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1797895
• LogD (pH = 7.4): -2.2156692
• Log P: 0.2364637
• 摩尔折射率: 126.4025 cm^3
• 极化性: 43.49204 Å^3
• 极化表面积: 73.71 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.21
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5