1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 433096
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cn3nccc3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C21H34N6O2/c1-23-12-14-25(15-13-23)21(29)18-4-2-8-26(16-18)19-5-10-24(11-6-19)20(28)17-27-9-3-7-22-27/h3,7,9,18-19H,2,4-6,8,10-17H2,1H3
• InChIKey: ATXMLJDUUHSPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-(1H-pyrazol-1-ylacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.5646286
• LogD (pH = 7.4): -2.9524531
• Log P: -0.737148
• 摩尔折射率: 124.0063 cm^3
• 极化性: 43.580235 Å^3
• 极化表面积: 64.92 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: 0
• Log P: 0.35
• LOG S: -3.74
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 4