1-[6-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 607213
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cc(N2CCc3c(CC2)ccc(c3)OC)ncn1)N1CCC(CC1)O
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)c1ncnc(c1)N1CCC(CC1)O
• InChI: InChI=1S/C20H26N4O2/c1-26-18-3-2-15-4-8-23(9-5-16(15)12-18)19-13-20(22-14-21-19)24-10-6-17(25)7-11-24/h2-3,12-14,17,25H,4-11H2,1H3
• InChIKey: LSMQAZOLLYSROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3495
• LogD (pH = 7.4): 2.5494611
• Log P: 2.6681495
• 摩尔折射率: 105.0712 cm^3
• 极化性: 38.50223 Å^3
• 极化表面积: 61.72 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: 2.56
• LOG S: -3.97
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3