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

• ChemBase编号: 759652
• 分子式: C29H27N5OS
• 平均质量: 493.62258
• 单一同位素质量: 493.19363151
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2nc3c(s2)cccc3)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1nc2c(s1)cccc2)c1ccncc1
• InChI: InChI=1S/C29H27N5OS/c1-35-23-6-4-5-22(17-23)24-18-31-29(21-9-13-30-14-10-21)33-28(24)20-11-15-34(16-12-20)19-27-32-25-7-2-3-8-26(25)36-27/h2-10,13-14,17-18,20H,11-12,15-16,19H2,1H3
• InChIKey: VIFHROPDPSJFCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.742228
• LogD (pH = 7.4): 4.5216827
• Log P: 5.235394
• 摩尔折射率: 152.904 cm^3
• 极化性: 58.12589 Å^3
• 极化表面积: 64.03 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: 6
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.59
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5