N-[2-(dimethylamino)ethyl]-3-{[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 863328
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)N(CCN(C)C)C)ccc3)CC2)[nH]cnc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)c1cnc[nH]1)C)C
• InChI: InChI=1S/C21H29N5O3/c1-24(2)11-12-25(3)20(27)16-5-4-6-18(13-16)29-17-7-9-26(10-8-17)21(28)19-14-22-15-23-19/h4-6,13-15,17H,7-12H2,1-3H3,(H,22,23)
• InChIKey: BWJUXCJTTBWCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{[1-(3H-imidazole-4-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(1H-imidazol-5-ylcarbonyl)piperidin-4-yl]oxy}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.492144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9569669
• LogD (pH = 7.4): -1.0637012
• Log P: -0.18623397
• 摩尔折射率: 112.6372 cm^3
• 极化性: 42.31763 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.6
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7