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

• ChemBase编号: 753782
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)nc(ccn1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)C
• InChI: InChI=1S/C20H31N5O/c1-16-6-9-21-20(22-16)24-13-7-18(8-14-24)25-12-4-5-17(15-25)19(26)23-10-2-3-11-23/h6,9,17-18H,2-5,7-8,10-15H2,1H3
• InChIKey: MURHHFQMJICBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(4-methylpyrimidin-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): -2.104647
• LogD (pH = 7.4): -0.74503744
• Log P: 1.2699667
• 摩尔折射率: 104.524 cm^3
• 极化性: 39.61507 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: 2.61
• LOG S: -4.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3