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

• ChemBase编号: 503362
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(N2CCC(CC2)O)ccnc1CC1Cc2c(OCC1)cccc2
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c24-17-6-10-23(11-7-17)20-5-9-21-19(22-20)14-15-8-12-25-18-4-2-1-3-16(18)13-15/h1-5,9,15,17,24H,6-8,10-14H2
• InChIKey: KSMJCUJANLDPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3674667
• LogD (pH = 7.4): 2.9961584
• Log P: 3.0153756
• 摩尔折射率: 99.0172 cm^3
• 极化性: 37.3678 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 2.75
• LOG S: -4.02
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3