N-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 841618
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c3c(c2)cc(cc3)Cl)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C22H23ClN4O2/c23-17-5-6-20-16(11-17)12-19(26-20)13-25-22(29)15-4-7-21(28)27(14-15)10-8-18-3-1-2-9-24-18/h1-3,5-6,9,11-12,15,26H,4,7-8,10,13-14H2,(H,25,29)
• InChIKey: UYZXGBIGGGGTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.62362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0126143
• LogD (pH = 7.4): 2.0560026
• Log P: 2.056587
• 摩尔折射率: 111.5747 cm^3
• 极化性: 44.34583 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -4.97
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6