2-({4-[2-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 513957
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(=O)(N1C(C=CC1)CC)c1c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H29N3O2/c1-2-20-9-7-15-27(20)24(28)22-10-3-4-11-23(22)29-21-12-16-26(17-13-21)18-19-8-5-6-14-25-19/h3-11,14,20-21H,2,12-13,15-18H2,1H3
• InChIKey: DDNPZSKPDCZLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[2-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 2-[(4-{2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4155029
• LogD (pH = 7.4): 2.8459866
• Log P: 3.023434
• 摩尔折射率: 116.07 cm^3
• 极化性: 44.46268 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6