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

• ChemBase编号: 468255
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)CCc2c[nH]nc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C21H35N5O2/c1-2-25-11-3-4-19(25)16-22-20(27)7-5-17-9-12-26(13-10-17)21(28)8-6-18-14-23-24-15-18/h14-15,17,19H,2-13,16H2,1H3,(H,22,27)(H,23,24)
• InChIKey: ZJEONXQIAINUDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.300464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1495795
• LogD (pH = 7.4): -0.4895135
• Log P: 0.96418756
• 摩尔折射率: 111.5254 cm^3
• 极化性: 42.774887 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.73
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8