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

• ChemBase编号: 606742
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(cn(nc1)CC)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H37N5O/c1-3-25-11-5-6-20(25)15-22-21(27)8-7-18-9-12-24(13-10-18)16-19-14-23-26(4-2)17-19/h14,17-18,20H,3-13,15-16H2,1-2H3,(H,22,27)
• InChIKey: UHUQJSZIRABCSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.943831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3300962
• LogD (pH = 7.4): -0.91984785
• Log P: 1.6633419
• 摩尔折射率: 122.5085 cm^3
• 极化性: 43.004948 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: 2.34
• LOG S: -2.64
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7