3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 435293
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(c(cc(cc1OC)CN1CCC(CCC(=O)N2CCCC2)CC1)OC)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)CCC(=O)N2CCCC2)cc(c1O)OC
• InChI: InChI=1S/C21H32N2O4/c1-26-18-13-17(14-19(27-2)21(18)25)15-22-11-7-16(8-12-22)5-6-20(24)23-9-3-4-10-23/h13-14,16,25H,3-12,15H2,1-2H3
• InChIKey: UGRPTQRAYTZTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2,6-dimethoxy-4-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• 极化性: 41.189487 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
• Acid pKa: 9.417999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6392727
• LogD (pH = 7.4): 1.1214355
• Log P: 1.7743335
• 摩尔折射率: 106.2226 cm^3

Provided by Chembridge

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.65