3-{[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

• ChemBase编号: 756727
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(c1cc(OC2CCN(C(CC3CC3)C)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(CC1CC1)C)C)C
• InChI: InChI=1S/C23H37N3O2/c1-18(16-19-8-9-19)26-12-10-21(11-13-26)28-22-7-5-6-20(17-22)23(27)25(4)15-14-24(2)3/h5-7,17-19,21H,8-16H2,1-4H3
• InChIKey: AXFFZEYPZSOAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-{[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• 别名: 3-{[1-(2-cyclopropyl-1-methylethyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5369046
• LogD (pH = 7.4): -0.5643287
• Log P: 2.7227848
• 摩尔折射率: 115.902 cm^3
• 极化性: 44.902096 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8