1-(1-cyclopropanecarbonylpiperidine-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 646832
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C2CC2)C(C(=O)N2CCN(Cc3ncccc3C)CC2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H30N4O2/c1-16-5-4-9-22-18(16)15-23-11-13-24(14-12-23)21(27)19-6-2-3-10-25(19)20(26)17-7-8-17/h4-5,9,17,19H,2-3,6-8,10-15H2,1H3
• InChIKey: FXRKGKSLGLXGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidine-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidine-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[1-(cyclopropylcarbonyl)-2-piperidinyl]carbonyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81962126
• LogD (pH = 7.4): 1.3144011
• Log P: 1.3263888
• 摩尔折射率: 104.2708 cm^3
• 极化性: 40.575638 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4