1-(2,3-dimethylphenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]piperidin-4-amine

• ChemBase编号: 730004
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(c2c(c(ccc2)C)C)CCC(N[C@@H]2[C@H](COC2)OCC)CC1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C19H30N2O2/c1-4-23-19-13-22-12-17(19)20-16-8-10-21(11-9-16)18-7-5-6-14(2)15(18)3/h5-7,16-17,19-20H,4,8-13H2,1-3H3/t17-,19-/m0/s1
• InChIKey: LFYLMBXIGJUFJL-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15626289
• LogD (pH = 7.4): 1.257064
• Log P: 2.9627569
• 摩尔折射率: 94.9324 cm^3
• 极化性: 36.710526 Å^3
• 极化表面积: 33.73 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.57
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5