[5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)furan-2-yl]methanol

• ChemBase编号: 524805
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(oc(cc1)CO)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(o1)CO)CC1CCN(CC1)C
• InChI: InChI=1S/C22H32N2O3/c1-23-12-9-19(10-13-23)15-24(16-21-7-8-22(17-25)27-21)14-11-18-3-5-20(26-2)6-4-18/h3-8,19,25H,9-17H2,1-2H3
• InChIKey: UIXBLNWGUDGRGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9746745
• LogD (pH = 7.4): -1.1672993
• Log P: 2.4704106
• 摩尔折射率: 109.7849 cm^3
• 极化性: 42.421112 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -1.7
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8