N-[2-(methylamino)ethyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 861656
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCNC)ccc2)CC1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H34N4O2/c1-22-10-11-23-21(26)17-4-3-5-20(16-17)27-19-8-14-25(15-9-19)18-6-12-24(2)13-7-18/h3-5,16,18-19,22H,6-15H2,1-2H3,(H,23,26)
• InChIKey: HPRWVSQVPWBERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylamino)ethyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(methylamino)ethyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(methylamino)ethyl]-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.584254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.583656
• LogD (pH = 7.4): -3.98425
• Log P: 0.5790998
• 摩尔折射率: 110.1229 cm^3
• 极化性: 42.74134 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7