2-methoxy-1-{4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-phenylethan-1-one

• ChemBase编号: 574810
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)C(c2ccccc2)OC)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C(c1ccccc1)OC)c1ccncc1
• InChI: InChI=1S/C30H30N4O3/c1-36-25-10-6-9-24(19-25)26-20-32-29(23-11-15-31-16-12-23)33-27(26)21-13-17-34(18-14-21)30(35)28(37-2)22-7-4-3-5-8-22/h3-12,15-16,19-21,28H,13-14,17-18H2,1-2H3
• InChIKey: BLFPVRXZQAPLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-phenylethanone
• 别名: 5-(3-methoxyphenyl)-4-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2315435
• LogD (pH = 7.4): 4.2341056
• Log P: 4.2341385
• 摩尔折射率: 152.9762 cm^3
• 极化性: 56.910244 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.24
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 5