2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-propylpiperidin-4-yl)benzamide

• ChemBase编号: 363917
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: c1(C(=O)NC2CCN(CC2)CCC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H41N3O3/c1-3-14-28-15-10-20(11-16-28)27-26(30)24-19-23(31-2)8-9-25(24)32-22-12-17-29(18-13-22)21-6-4-5-7-21/h8-9,19-22H,3-7,10-18H2,1-2H3,(H,27,30)
• InChIKey: JKEKIEYWSUJGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-propylpiperidin-4-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-propylpiperidin-4-yl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(1-propyl-4-piperidinyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.39

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.834231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5919185
• LogD (pH = 7.4): -0.716992
• Log P: 3.019864
• 摩尔折射率: 129.5475 cm^3
• 极化性: 50.370144 Å^3
• 极化表面积: 54.04 Å^2