2-(dimethylamino)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 324096
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)CN(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)CN(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N3O4/c1-22(2)15-20(25)23-12-8-16(9-13-23)28-19-14-17(27-3)6-7-18(19)21(26)24-10-4-5-11-24/h6-7,14,16H,4-5,8-13,15H2,1-3H3
• InChIKey: TXBKTXUGOIKAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: (2-{4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4834912
• LogD (pH = 7.4): 0.15342936
• Log P: 0.50689214
• 摩尔折射率: 108.5485 cm^3
• 极化性: 41.591034 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.17
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6