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

• ChemBase编号: 655451
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1c(C2CCN(CC3Cc4c(OCC3)cccc4)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O/c1-16-22-10-6-20(23-16)18-7-11-24(12-8-18)15-17-9-13-25-21-5-3-2-4-19(21)14-17/h2-6,10,17-18H,7-9,11-15H2,1H3
• InChIKey: HLRQSTLCLRIVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidine
• 别名: 2-methyl-4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)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): -0.20631604
• LogD (pH = 7.4): 1.0887251
• Log P: 3.3169127
• 摩尔折射率: 100.8363 cm^3
• 极化性: 38.913994 Å^3
• 极化表面积: 38.25 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: 2.91
• LOG S: -3.14
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3