5-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 333889
• 分子式: C30H32N4O
• 平均质量: 464.60128
• 单一同位素质量: 464.25761166
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)CCCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C30H32N4O/c1-35-27-11-5-10-26(21-27)28-22-32-30(25-12-16-31-17-13-25)33-29(28)24-14-19-34(20-15-24)18-6-9-23-7-3-2-4-8-23/h2-5,7-8,10-13,16-17,21-22,24H,6,9,14-15,18-20H2,1H3
• InChIKey: CBSIANLKMCVZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)-4-piperidinyl]-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.121714
• LogD (pH = 7.4): 3.3392568
• Log P: 5.6704583
• 摩尔折射率: 151.8623 cm^3
• 极化性: 56.479637 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -6.21
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7