{5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]furan-2-yl}methanol

• ChemBase编号: 682365
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(oc(cc1)CO)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(o1)CO)Cc1ccncc1
• InChI: InChI=1S/C21H31N3O3/c1-26-13-12-23-10-6-19(7-11-23)15-24(14-18-4-8-22-9-5-18)16-20-2-3-21(17-25)27-20/h2-5,8-9,19,25H,6-7,10-17H2,1H3
• InChIKey: ICSSPVUCCHSOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]furan-2-yl}methanol
• 别名: (5-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6872435
• LogD (pH = 7.4): -1.4096144
• Log P: 1.0747726
• 摩尔折射率: 107.4533 cm^3
• 极化性: 41.610577 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -0.96
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 9