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

• ChemBase编号: 529977
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)C1CN(C(=O)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C19H24ClN3O2/c1-12-16(17-10-15(20)5-6-18(17)22-12)7-8-21-19(25)14-4-3-9-23(11-14)13(2)24/h5-6,10,14,22H,3-4,7-9,11H2,1-2H3,(H,21,25)
• InChIKey: BFMZMMPXZMLAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15594
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9783175
• LogD (pH = 7.4): 1.9783176
• Log P: 1.9783176
• 摩尔折射率: 99.6147 cm^3
• 极化性: 39.25625 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: 2.34
• LOG S: -3.84
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4