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

• ChemBase编号: 510834
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(C(=O)N(Cc2nonc2C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1nonc1C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O4/c1-16-21(25-31-24-16)15-26(2)23(28)20-14-19(29-3)8-9-22(20)30-18-10-12-27(13-11-18)17-6-4-5-7-17/h8-9,14,17-18H,4-7,10-13,15H2,1-3H3
• InChIKey: LOXICUFRDVDULK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.509147
• LogD (pH = 7.4): -0.18815362
• Log P: 1.8635641
• 摩尔折射率: 118.773 cm^3
• 极化性: 45.022793 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.09
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6