2-(3-fluorophenyl)-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 568540
• 分子式: C28H33FN6O
• 平均质量: 488.5996232
• 单一同位素质量: 488.26998793
• SMILES: c1(N2CCN(C3CCN(c4ccc(NC(=O)Cc5cc(F)ccc5)cc4)CC3)CCC2)ncccn1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C28H33FN6O/c29-23-5-1-4-22(20-23)21-27(36)32-24-6-8-25(9-7-24)34-16-10-26(11-17-34)33-14-3-15-35(19-18-33)28-30-12-2-13-31-28/h1-2,4-9,12-13,20,26H,3,10-11,14-19,21H2,(H,32,36)
• InChIKey: BXEXDHCHPZGBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-(4-{4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.492905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6939688
• LogD (pH = 7.4): 2.3104353
• Log P: 3.8763232
• 摩尔折射率: 143.7633 cm^3
• 极化性: 53.02011 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -7.01
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6