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

• ChemBase编号: 762175
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H37N5O2/c1-3-26-12-4-5-20(26)16-23-21(28)8-6-18-10-13-27(14-11-18)22(29)9-7-19-15-24-25(2)17-19/h15,17-18,20H,3-14,16H2,1-2H3,(H,23,28)
• InChIKey: WGLNRINFKSSCDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.962844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0258641
• LogD (pH = 7.4): -0.3658369
• Log P: 1.0878636
• 摩尔折射率: 126.7414 cm^3
• 极化性: 44.5343 Å^3
• 极化表面积: 70.47 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: 0.49
• LOG S: -3.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8