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

• ChemBase编号: 413824
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)Cn1nccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C20H33N5O2/c1-2-23-11-3-5-18(23)15-21-19(26)7-6-17-8-13-24(14-9-17)20(27)16-25-12-4-10-22-25/h4,10,12,17-18H,2-3,5-9,11,13-16H2,1H3,(H,21,26)
• InChIKey: ZMBGUTPPRWWAOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.915492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6302068
• LogD (pH = 7.4): -0.9701706
• Log P: 0.48352996
• 摩尔折射率: 116.9174 cm^3
• 极化性: 40.936863 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7