2-methyl-N-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethyl)propanamide

• ChemBase编号: 602552
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CNC(=O)C(C)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CC(C(=O)NCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)21(27)23-13-20(26)25-11-7-19(15-25)18-5-9-24(10-6-18)14-17-4-3-8-22-12-17/h3-4,8,12,16,18-19H,5-7,9-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: NROHIINJHDYXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethyl)propanamide
• IUPAC传统名: 2-methyl-N-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethyl)propanamide
• 别名: 2-methyl-N-(2-oxo-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}ethyl)propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.251473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1547675
• LogD (pH = 7.4): -0.4257381
• Log P: 0.80756515
• 摩尔折射率: 106.407 cm^3
• 极化性: 41.377308 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6