N-{1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 409393
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(N2CCC(N3CC(NC(=O)C)CC3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CC(=O)NC1CCN(C1)C1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-16-14-21(25-22(23-16)18-6-4-3-5-7-18)26-12-9-20(10-13-26)27-11-8-19(15-27)24-17(2)28/h3-7,14,19-20H,8-13,15H2,1-2H3,(H,24,28)
• InChIKey: HGRBGNUDHNWVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.612478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2520484
• LogD (pH = 7.4): 1.1732669
• Log P: 2.5003304
• 摩尔折射率: 122.8783 cm^3
• 极化性: 43.252243 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.46
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4