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

• ChemBase编号: 649802
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H35N5O2/c1-3-22-26-14-18-28(22)17-12-24(31)29-15-6-7-20(19-29)9-10-23(30)27(2)16-11-21-8-4-5-13-25-21/h4-5,8,13-14,18,20H,3,6-7,9-12,15-17,19H2,1-2H3
• InChIKey: BCQWTNUIEHDIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): 0.46945876
• LogD (pH = 7.4): 1.3098629
• Log P: 1.5073874
• 摩尔折射率: 121.1062 cm^3
• 极化性: 46.913548 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -4.12
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9