5-propyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 332225
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(c3ncncc3CCC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H35N5O/c1-2-6-18-15-23-17-24-21(18)25-13-8-20(9-14-25)27-12-5-7-19(16-27)22(28)26-10-3-4-11-26/h15,17,19-20H,2-14,16H2,1H3
• InChIKey: FSBDTPFOIBVYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-propyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(5-propylpyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0460714
• LogD (pH = 7.4): 0.3555018
• Log P: 2.4568267
• 摩尔折射率: 114.5432 cm^3
• 极化性: 43.29379 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5