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

• ChemBase编号: 552613
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C(=O)(C1CN(C2CCN(c3ncccn3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N5O/c25-18(22-10-1-2-11-22)16-5-3-12-24(15-16)17-6-13-23(14-7-17)19-20-8-4-9-21-19/h4,8-9,16-17H,1-3,5-7,10-15H2
• InChIKey: GTVYWHGUEDQQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-pyrimidin-2-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): -2.2242522
• LogD (pH = 7.4): -0.87228364
• Log P: 1.1385965
• 摩尔折射率: 99.9325 cm^3
• 极化性: 37.852238 Å^3
• 极化表面积: 52.57 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: 2.15
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3