N-[2-(diethylamino)ethyl]-4-methoxy-N-methyl-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 671581
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)C)CC
• InChI: InChI=1S/C23H39N3O3/c1-7-25(8-2)16-15-24(5)23(27)19-9-10-21(28-6)22(17-19)29-20-11-13-26(14-12-20)18(3)4/h9-10,17-18,20H,7-8,11-16H2,1-6H3
• InChIKey: VNQUXTQXRJYLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-4-methoxy-N-methyl-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methylbenzamide
• 别名: N-[2-(diethylamino)ethyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8945107
• LogD (pH = 7.4): -0.6915478
• Log P: 2.4883451
• 摩尔折射率: 119.991 cm^3
• 极化性: 46.302235 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.8
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5