N-[3-(1H-indazol-1-yl)propyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 492042
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H26N4O3/c1-26-12-11-22-14-16(7-8-18(22)24)19(25)20-9-4-10-23-17-6-3-2-5-15(17)13-21-23/h2-3,5-6,13,16H,4,7-12,14H2,1H3,(H,20,25)
• InChIKey: KVKLRSBNBMBOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.670884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14545012
• LogD (pH = 7.4): 0.14546372
• Log P: 0.1454639
• 摩尔折射率: 109.7894 cm^3
• 极化性: 39.117344 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.02
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7