3-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 348018
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C25H31N5O2/c1-28(16-13-22-9-4-5-14-26-22)24(31)12-11-20-7-6-15-29(17-20)25(32)19-30-18-21-8-2-3-10-23(21)27-30/h2-5,8-10,14,18,20H,6-7,11-13,15-17,19H2,1H3
• InChIKey: RAGIJVCOYSSOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(indazol-2-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2H-indazol-2-ylacetyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1007664
• LogD (pH = 7.4): 2.1441705
• Log P: 2.1447551
• 摩尔折射率: 134.4693 cm^3
• 极化性: 48.972816 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.72
• LOG S: -4.56
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8