4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 631991
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2nc(ncc2c2cccc(c2)C)c2ccncc2)cc2c1OCO2
• InChI: InChI=1S/C30H30N4O3/c1-20-4-3-5-24(14-20)25-17-32-30(23-6-10-31-11-7-23)33-28(25)22-8-12-34(13-9-22)18-21-15-26(35-2)29-27(16-21)36-19-37-29/h3-7,10-11,14-17,22H,8-9,12-13,18-19H2,1-2H3
• InChIKey: DTYLBOIODYQDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.484112
• LogD (pH = 7.4): 4.2780294
• Log P: 5.162825
• 摩尔折射率: 153.3144 cm^3
• 极化性: 57.007526 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.11
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 5