1-cyclopropanecarbonyl-4-[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 478306
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N2O3/c1-2-4-19-5-3-14-25(19)23(27)18-8-10-20(11-9-18)28-21-12-15-24(16-13-21)22(26)17-6-7-17/h3,5,8-11,17,19,21H,2,4,6-7,12-16H2,1H3
• InChIKey: ACNNQIKTKRQCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)phenoxy]piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-{4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenoxy}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.88642
• LogD (pH = 7.4): 2.8864205
• Log P: 2.8864205
• 摩尔折射率: 110.4079 cm^3
• 极化性: 42.081017 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6