2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 607386
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: C(=O)(C1CN(C2CCN(c3ncccn3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H32N6O/c1-23-12-14-24(15-13-23)19(27)17-4-2-9-26(16-17)18-5-10-25(11-6-18)20-21-7-3-8-22-20/h3,7-8,17-18H,2,4-6,9-16H2,1H3
• InChIKey: LSGDNJJDFLUFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-pyrimidin-2-yl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.2282095
• LogD (pH = 7.4): -1.5584689
• Log P: 0.5799187
• 摩尔折射率: 108.4416 cm^3
• 极化性: 41.220413 Å^3
• 极化表面积: 55.81 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: 1.6
• LOG S: -3.28
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3