N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 594006
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(Cc3cnc(nc3)C)CCC2)ccc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O/c1-18-27-14-19(15-28-18)16-31-11-5-8-22(17-31)26(32)29-23-9-4-7-20(12-23)25-13-21-6-2-3-10-24(21)30-25/h2-4,6-7,9-10,12-15,22,30H,5,8,11,16-17H2,1H3,(H,29,32)
• InChIKey: IUJJQVMZDBVPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.761554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4201698
• LogD (pH = 7.4): 3.1850889
• Log P: 3.8325818
• 摩尔折射率: 128.4948 cm^3
• 极化性: 51.009644 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -6.1
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5