N-[(5-chloro-1H-indol-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 327218
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(CC(C(=O)NCc2[nH]c3c(c2)cc(cc3)Cl)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H20ClN3O2/c19-13-2-5-16-12(7-13)8-14(21-16)9-20-18(24)11-1-6-17(23)22(10-11)15-3-4-15/h2,5,7-8,11,15,21H,1,3-4,6,9-10H2,(H,20,24)
• InChIKey: REYPLQIAEKOVTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746772
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6968662
• LogD (pH = 7.4): 1.6968663
• Log P: 1.6968663
• 摩尔折射率: 92.153 cm^3
• 极化性: 36.7677 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.84
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4