N-[5-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 482487
• 分子式: C27H27N5OS
• 平均质量: 469.60118
• 单一同位素质量: 469.19363151
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2sc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C27H27N5OS/c1-19(33)30-25-10-9-23(34-25)18-32-15-5-8-22(17-32)26-24(20-6-3-2-4-7-20)16-29-27(31-26)21-11-13-28-14-12-21/h2-4,6-7,9-14,16,22H,5,8,15,17-18H2,1H3,(H,30,33)
• InChIKey: ZWWHIGWSWWRPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-[5-({3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.178093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3646606
• LogD (pH = 7.4): 3.0652065
• Log P: 4.5606318
• 摩尔折射率: 146.8019 cm^3
• 极化性: 53.795563 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.42
• LOG S: -6.04
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6