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

• ChemBase编号: 471383
• 分子式: C26H26N4OS
• 平均质量: 442.57584
• 单一同位素质量: 442.18273247
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cscc1)c1ccncc1
• InChI: InChI=1S/C26H26N4OS/c1-31-23-4-2-3-22(15-23)24-16-28-26(21-5-10-27-11-6-21)29-25(24)20-7-12-30(13-8-20)17-19-9-14-32-18-19/h2-6,9-11,14-16,18,20H,7-8,12-13,17H2,1H3
• InChIKey: XZFNHWMBYWZNRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4965233
• LogD (pH = 7.4): 3.1863482
• Log P: 4.7134204
• 摩尔折射率: 139.6121 cm^3
• 极化性: 51.438988 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.07
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5