{5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]furan-2-yl}methanol

• ChemBase编号: 666618
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccc(o2)CO)C)ccc1OC
• InChI: InChI=1S/C22H32N2O4/c1-23(12-10-17-6-9-21(26-2)22(13-17)27-3)18-5-4-11-24(14-18)15-19-7-8-20(16-25)28-19/h6-9,13,18,25H,4-5,10-12,14-16H2,1-3H3
• InChIKey: JKNGAENUPVBXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]furan-2-yl}methanol
• 别名: [5-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.209316
• LogD (pH = 7.4): 0.13923365
• Log P: 2.3095415
• 摩尔折射率: 111.2093 cm^3
• 极化性: 43.096504 Å^3
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -1.88
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 7