4-methoxy-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 700149
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)OC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-27-19-13-18(21-15-22-19)23-11-6-17(7-12-23)25-10-4-5-16(14-25)20(26)24-8-2-3-9-24/h13,15-17H,2-12,14H2,1H3
• InChIKey: XQIQHEXLERLRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9358598
• LogD (pH = 7.4): -0.56638116
• Log P: 1.4910543
• 摩尔折射率: 107.0767 cm^3
• 极化性: 40.377434 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.55
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4