2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

• ChemBase编号: 676281
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCn1ccnc1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-18-25-11-15-27(18)16-12-26-24(29)22-17-21(30-2)7-8-23(22)31-20-9-13-28(14-10-20)19-5-3-4-6-19/h7-8,11,15,17,19-20H,3-6,9-10,12-14,16H2,1-2H3,(H,26,29)
• InChIKey: VJOZNIYTFONKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.706738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.240955
• LogD (pH = 7.4): -0.15036066
• Log P: 2.1437192
• 摩尔折射率: 121.205 cm^3
• 极化性: 46.697884 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7