2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide

• ChemBase编号: 431506
• 分子式: C23H32N4O5
• 平均质量: 444.52398
• 单一同位素质量: 444.23727014
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCOc1nonc1C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCOc1nonc1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O5/c1-16-23(26-32-25-16)30-14-11-24-22(28)20-15-19(29-2)7-8-21(20)31-18-9-12-27(13-10-18)17-5-3-4-6-17/h7-8,15,17-18H,3-6,9-14H2,1-2H3,(H,24,28)
• InChIKey: SZYZGFQMZJAPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.696574
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3005204
• LogD (pH = 7.4): 0.019764274
• Log P: 2.0724502
• 摩尔折射率: 120.6516 cm^3
• 极化性: 45.733112 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.93
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 8