4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 497955
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(=O)(N(CC(=C)C)CC)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1)CC(=C)C
• InChI: InChI=1S/C24H36N2O3/c1-5-25(17-18(2)3)24(27)19-10-11-22(23(16-19)28-4)29-21-12-14-26(15-13-21)20-8-6-7-9-20/h10-11,16,20-21H,2,5-9,12-15,17H2,1,3-4H3
• InChIKey: MRJGDSQHTINWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-N-ethyl-3-methoxy-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30616218
• LogD (pH = 7.4): 1.6534327
• Log P: 3.6688228
• 摩尔折射率: 117.9138 cm^3
• 极化性: 45.647816 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6