3-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}butan-1-ol

• ChemBase编号: 349942
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCO)C
• Canonical SMILES: OCCC(N1CCC(CC1)Oc1cc(OC)ccc1C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H32N2O4/c1-16(9-14-24)22-12-7-17(8-13-22)27-20-15-18(26-2)5-6-19(20)21(25)23-10-3-4-11-23/h5-6,15-17,24H,3-4,7-14H2,1-2H3
• InChIKey: XXOVAZDOZTWMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}butan-1-ol
• IUPAC传统名: 3-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}butan-1-ol
• 别名: 3-{4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 15.924633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9386393
• LogD (pH = 7.4): -0.27868116
• Log P: 1.174932
• 摩尔折射率: 106.4248 cm^3
• 极化性: 40.99067 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.36
• LOG S: -2.81
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6