3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 600346
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C21H37N5O/c1-3-25-12-5-6-19(25)16-23-21(27)8-7-18-9-13-24(14-10-18)17-20-22-11-15-26(20)4-2/h11,15,18-19H,3-10,12-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: BRKJWQAOIHMLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.925933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.72315
• LogD (pH = 7.4): -0.4743204
• Log P: 1.4138542
• 摩尔折射率: 110.7836 cm^3
• 极化性: 43.012493 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.07
• LOG S: -2.41
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7