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

• ChemBase编号: 477846
• 分子式: C29H29N5O
• 平均质量: 463.57346
• 单一同位素质量: 463.23721057
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H29N5O/c1-21(35)32-26-11-9-22(10-12-26)19-34-17-5-8-25(20-34)28-27(23-6-3-2-4-7-23)18-31-29(33-28)24-13-15-30-16-14-24/h2-4,6-7,9-16,18,25H,5,8,17,19-20H2,1H3,(H,32,35)
• InChIKey: IRVRLYFZCYVCRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2377583
• LogD (pH = 7.4): 2.7620625
• Log P: 4.648056
• 摩尔折射率: 150.7521 cm^3
• 极化性: 55.19238 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: 3.59
• LOG S: -6.14
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6