N-cyclopropyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)propanamide

• ChemBase编号: 473674
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H31N3O3/c1-3-18-19(10-6-15(2)22-18)27-14-21(26)24-12-4-5-16(13-24)7-11-20(25)23-17-8-9-17/h6,10,16-17H,3-5,7-9,11-14H2,1-2H3,(H,23,25)
• InChIKey: FZJVNVZYGDRBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)propanamide
• 别名: N-cyclopropyl-3-(1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.496835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7311533
• LogD (pH = 7.4): 1.3287253
• Log P: 1.3461037
• 摩尔折射率: 103.2855 cm^3
• 极化性: 40.38869 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7