N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 753597
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H33N5O2/c1-28(16-13-19-8-4-5-14-25-19)22(30)12-11-18-7-6-15-29(17-18)24(31)23-20-9-2-3-10-21(20)26-27-23/h4-5,8,14,18H,2-3,6-7,9-13,15-17H2,1H3,(H,26,27)
• InChIKey: ILZQJTLWPQIPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.334927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0274467
• LogD (pH = 7.4): 2.070888
• Log P: 2.071523
• 摩尔折射率: 121.2826 cm^3
• 极化性: 45.895046 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -5.35
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7