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

• ChemBase编号: 853306
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1)N1CCCC1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)N1CCCC1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-23(2)15-16-24(3)21(27)18-7-6-8-20(17-18)29-19-9-13-26(14-10-19)22(28)25-11-4-5-12-25/h6-8,17,19H,4-5,9-16H2,1-3H3
• InChIKey: YUTHJNMAQZRIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9491765
• LogD (pH = 7.4): -0.1938654
• Log P: 0.905516
• 摩尔折射率: 115.1455 cm^3
• 极化性: 43.87955 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.71
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6