1-[(4,5-dimethylfuran-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 524266
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(c1c(OC2CCN(Cc3oc(c(c3)C)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1oc(c(c1)C)C)N1CCCCC1
• InChI: InChI=1S/C24H32N2O3/c1-18-16-21(28-19(18)2)17-25-14-10-20(11-15-25)29-23-9-5-4-8-22(23)24(27)26-12-6-3-7-13-26/h4-5,8-9,16,20H,3,6-7,10-15,17H2,1-2H3
• InChIKey: VGMHLVXVRNULRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9608619
• LogD (pH = 7.4): 2.7307737
• Log P: 3.4884417
• 摩尔折射率: 116.1805 cm^3
• 极化性: 44.146965 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.84
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5