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

• ChemBase编号: 764110
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(ccc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O2/c1-18-6-4-7-19(16-18)22(27)25-14-9-21(10-15-25)26-13-5-8-20(17-26)23(28)24-11-2-3-12-24/h4,6-7,16,20-21H,2-3,5,8-15,17H2,1H3
• InChIKey: NXBMAYALIWIOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylbenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(3-methylbenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(3-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): -1.2914408
• LogD (pH = 7.4): 0.014397401
• Log P: 2.086691
• 摩尔折射率: 112.8066 cm^3
• 极化性: 43.095966 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