1-[3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 359292
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(c1)C(=O)C)C(=O)N1CCCC1
• InChI: InChI=1S/C26H32N2O4/c1-19(29)21-7-5-6-20(16-21)18-27-14-10-22(11-15-27)32-25-17-23(31-2)8-9-24(25)26(30)28-12-3-4-13-28/h5-9,16-17,22H,3-4,10-15,18H2,1-2H3
• InChIKey: KKZAAGDFDWBDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-[3-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91836977
• LogD (pH = 7.4): 2.437286
• Log P: 2.67062
• 摩尔折射率: 125.8637 cm^3
• 极化性: 48.164246 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.72
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6