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

• ChemBase编号: 649808
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(oc(cc1)CO)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C19H26N2O4/c1-23-18-8-5-14(10-19(18)24-2)20-15-4-3-9-21(11-15)12-16-6-7-17(13-22)25-16/h5-8,10,15,20,22H,3-4,9,11-13H2,1-2H3
• InChIKey: LWLYFFDDUJACPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0031291
• LogD (pH = 7.4): 0.76892227
• Log P: 1.5522616
• 摩尔折射率: 98.1054 cm^3
• 极化性: 37.27118 Å^3
• 极化表面积: 67.1 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: 2
• Log P: 2.1
• LOG S: -2.75
• 极化表面积: 67.1 Å^2
• 可自由旋转的化学键: 5