N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 493924
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-11-14-9-13(19)4-5-15(14)22-16(11)18(25)21-6-8-23-7-2-3-12(10-23)17(20)24/h4-5,9,12,22H,2-3,6-8,10H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: KHOUBCFHZVQGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-5-chloro-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.440809
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0559164
• LogD (pH = 7.4): 0.7175525
• Log P: 1.6245114
• 摩尔折射率: 98.9123 cm^3
• 极化性: 38.740726 Å^3
• 极化表面积: 91.22 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: 3
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.56
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5