3-({4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-2-methyl-1H-indole

• ChemBase编号: 549951
• 分子式: C31H31N5O
• 平均质量: 489.61074
• 单一同位素质量: 489.25286064
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CCC(c2nc(ncc2c2cc(OC)ccc2)c2ccncc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2)c1ccncc1
• InChI: InChI=1S/C31H31N5O/c1-21-28(26-8-3-4-9-29(26)34-21)20-36-16-12-22(13-17-36)30-27(24-6-5-7-25(18-24)37-2)19-33-31(35-30)23-10-14-32-15-11-23/h3-11,14-15,18-19,22,34H,12-13,16-17,20H2,1-2H3
• InChIKey: ZLMAVENCIFUSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-2-methyl-1H-indole
• IUPAC传统名: 3-({4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-2-methyl-1H-indole
• 别名: 3-({4-[5-(3-methoxyphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.183607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6936423
• LogD (pH = 7.4): 2.8740616
• Log P: 5.251643
• 摩尔折射率: 158.7425 cm^3
• 极化性: 59.87131 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.69
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5