N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 759532
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NC)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O2/c1-20-19(23)15-4-3-5-18(14-15)24-17-8-12-22(13-9-17)16-6-10-21(2)11-7-16/h3-5,14,16-17H,6-13H2,1-2H3,(H,20,23)
• InChIKey: YGOFMCTUESCXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-methyl-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.511976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0363336
• LogD (pH = 7.4): -1.4745648
• Log P: 0.94350314
• 摩尔折射率: 97.3985 cm^3
• 极化性: 37.529675 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4