4-methyl-6-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidine

• ChemBase编号: 493111
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(c1c(OC2CCN(c3cc(ncn3)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c1-17-15-21(24-16-23-17)25-13-9-18(10-14-25)28-20-8-4-3-7-19(20)22(27)26-11-5-2-6-12-26/h3-4,7-8,15-16,18H,2,5-6,9-14H2,1H3
• InChIKey: PQXWVVDXPIZQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-6-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidine
• 别名: 4-methyl-6-{4-[2-(piperidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1030705
• LogD (pH = 7.4): 2.6685805
• Log P: 2.6841767
• 摩尔折射率: 111.0539 cm^3
• 极化性: 41.501083 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4