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

• ChemBase编号: 400970
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(NC(c1ccccc1)C)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H35N3O2/c1-20(21-7-4-3-5-8-21)27-26(30)22-9-6-10-25(19-22)31-24-13-17-29(18-14-24)23-11-15-28(2)16-12-23/h3-10,19-20,23-24H,11-18H2,1-2H3,(H,27,30)
• InChIKey: ASMVYMMPTIHPFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8951216
• LogD (pH = 7.4): 0.6668598
• Log P: 3.0845513
• 摩尔折射率: 126.4299 cm^3
• 极化性: 48.980667 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.02
• LOG S: -4.53
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6