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

• ChemBase编号: 655629
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c1-28-16-11-23(12-17-28)29-18-13-24(14-19-29)31-25-9-5-8-22(20-25)26(30)27-15-10-21-6-3-2-4-7-21/h2-9,20,23-24H,10-19H2,1H3,(H,27,30)
• InChIKey: YOESZYNQZFJLHR-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-(2-phenylethyl)benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.597247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0231438
• LogD (pH = 7.4): 0.53869754
• Log P: 2.9566374
• 摩尔折射率: 126.7661 cm^3
• 极化性: 48.983257 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7