2-oxo-N-(propan-2-yl)-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}acetamide

• ChemBase编号: 665056
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C(=O)NC(C)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CC(NC(=O)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)22-19(25)20(26)24-11-7-18(14-24)17-5-9-23(10-6-17)13-16-4-3-8-21-12-16/h3-4,8,12,15,17-18H,5-7,9-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: YHADQVTVFVTQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(propan-2-yl)-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}acetamide
• IUPAC传统名: N-isopropyl-2-oxo-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}acetamide
• 别名: N-isopropyl-2-oxo-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.30524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1432958
• LogD (pH = 7.4): -0.41426638
• Log P: 0.81903684
• 摩尔折射率: 102.0833 cm^3
• 极化性: 39.536755 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.98
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5