1-(2,3-dimethylphenyl)-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine

• ChemBase编号: 730638
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(c2c(c(ccc2)C)C)CCC(CC1)NCCCC1COCC1
• Canonical SMILES: Cc1cccc(c1C)N1CCC(CC1)NCCCC1COCC1
• InChI: InChI=1S/C20H32N2O/c1-16-5-3-7-20(17(16)2)22-12-8-19(9-13-22)21-11-4-6-18-10-14-23-15-18/h3,5,7,18-19,21H,4,6,8-15H2,1-2H3
• InChIKey: ZVPUHDPWRIGIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[3-(tetrahydrofuran-3-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35243824
• LogD (pH = 7.4): 0.7176205
• Log P: 3.618246
• 摩尔折射率: 98.6199 cm^3
• 极化性: 37.880882 Å^3
• 极化表面积: 24.5 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.48
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6