2-methyl-4-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 841717
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-15-22-10-6-19(23-15)16-7-11-24(12-8-16)21(25)18-9-13-26-20-5-3-2-4-17(20)14-18/h2-6,10,16,18H,7-9,11-14H2,1H3
• InChIKey: SOKIQAWSQJTBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]pyrimidine
• 别名: 2-methyl-4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidin-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.591422
• LogD (pH = 7.4): 2.5917234
• Log P: 2.5917273
• 摩尔折射率: 100.5647 cm^3
• 极化性: 38.736877 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.79
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2