1-methyl-4-{1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 741934
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C21H34N6O2/c1-23-12-14-26(15-13-23)20(28)17-4-3-8-27(16-17)18-5-10-25(11-6-18)21(29)19-7-9-24(2)22-19/h7,9,17-18H,3-6,8,10-16H2,1-2H3
• InChIKey: LXJSCGSHFIPSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9774156
• LogD (pH = 7.4): -2.3068528
• Log P: -0.17169805
• 摩尔折射率: 124.8059 cm^3
• 极化性: 43.29796 Å^3
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.35
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 3