1-[1-(2-methylbenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 613105
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-18-7-2-3-9-21(18)23(28)25-15-10-20(11-16-25)26-14-6-8-19(17-26)22(27)24-12-4-5-13-24/h2-3,7,9,19-20H,4-6,8,10-17H2,1H3
• InChIKey: VVQBRGXFDOIRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylbenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(2-methylbenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(2-methylbenzoyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2928602
• LogD (pH = 7.4): 0.008885619
• Log P: 2.086691
• 摩尔折射率: 112.8066 cm^3
• 极化性: 43.096867 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3