N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 462876
• 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)C2CCN(Cc3cnc(nc3)C)CC2)ccc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O/c1-18-27-15-19(16-28-18)17-31-11-9-20(10-12-31)26(32)29-23-7-4-6-21(13-23)25-14-22-5-2-3-8-24(22)30-25/h2-8,13-16,20,30H,9-12,17H2,1H3,(H,29,32)
• InChIKey: RGTKDSACIYROBJ-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-4-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.810944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4526768
• LogD (pH = 7.4): 3.17735
• Log P: 3.6866422
• 摩尔折射率: 128.6488 cm^3
• 极化性: 51.009655 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: 3.14
• LOG S: -6.1
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5