N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 787113
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)N(CCN(C)C)C)ccc3)CC2)nonc1C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)c1nonc1C)C)C
• InChI: InChI=1S/C21H29N5O4/c1-15-19(23-30-22-15)21(28)26-10-8-17(9-11-26)29-18-7-5-6-16(14-18)20(27)25(4)13-12-24(2)3/h5-7,14,17H,8-13H2,1-4H3
• InChIKey: WYLCTHSLUUDGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5085402
• LogD (pH = 7.4): -0.75322926
• Log P: 0.3461522
• 摩尔折射率: 114.395 cm^3
• 极化性: 42.42992 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.79
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6