1-(4-{[2-(2,5-dimethylphenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 515248
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)C(C)C)CCC(CC1)NCCOc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCNC1CCN(CC1)C(=O)C(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)19(22)21-10-7-17(8-11-21)20-9-12-23-18-13-15(3)5-6-16(18)4/h5-6,13-14,17,20H,7-12H2,1-4H3
• InChIKey: KTGLAKDPTWKXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2,5-dimethylphenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[2-(2,5-dimethylphenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-1-isobutyrylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.214091
• LogD (pH = 7.4): 0.78196037
• Log P: 2.9752364
• 摩尔折射率: 94.2517 cm^3
• 极化性: 36.801575 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.06
• LOG S: -3.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6