5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 446554
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c2sccc2)ncc(CN2CCC(CC2)OCc2cnccc2)cn1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H22N4OS/c1-3-16(11-21-7-1)15-25-18-5-8-24(9-6-18)14-17-12-22-20(23-13-17)19-4-2-10-26-19/h1-4,7,10-13,18H,5-6,8-9,14-15H2
• InChIKey: NHZVSVPGOWKFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21959458
• LogD (pH = 7.4): 1.616228
• Log P: 2.3759775
• 摩尔折射率: 114.4972 cm^3
• 极化性: 40.55477 Å^3
• 极化表面积: 51.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.43
• 极化表面积: 51.14 Å^2