N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 378802
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(CC(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)nonc1C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C20H33N5O3/c1-3-24-10-4-5-17(24)14-21-19(26)7-6-16-8-11-25(12-9-16)20(27)13-18-15(2)22-28-23-18/h16-17H,3-14H2,1-2H3,(H,21,26)
• InChIKey: PIDUOGFNKKVMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.79415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7921238
• LogD (pH = 7.4): -1.1321986
• Log P: 0.32150066
• 摩尔折射率: 107.8271 cm^3
• 极化性: 41.038944 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.23
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7