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

• ChemBase编号: 677907
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C23H33N5O2/c1-19-24-13-17-27(19)16-11-23(30)28-14-5-6-20(18-28)8-9-22(29)26(2)15-10-21-7-3-4-12-25-21/h3-4,7,12-13,17,20H,5-6,8-11,14-16,18H2,1-2H3
• InChIKey: JAKZKQHBZHGKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}-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): -0.24959208
• LogD (pH = 7.4): 0.56255275
• Log P: 0.8068515
• 摩尔折射率: 116.4793 cm^3
• 极化性: 45.073845 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.98
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9