2-cyclopropyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 761120
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCC(C(=O)N2CCCCC2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H26N4O2/c24-18(22-8-2-1-3-9-22)15-6-10-23(11-7-15)19(25)16-12-20-17(21-13-16)14-4-5-14/h12-15H,1-11H2
• InChIKey: IWCLCSIVCIOAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-5-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0513337
• LogD (pH = 7.4): 1.051341
• Log P: 1.0513412
• 摩尔折射率: 95.7572 cm^3
• 极化性: 36.12506 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.08
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3