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

• ChemBase编号: 850963
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(oc(cc1)CO)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc(o1)CO)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H34N2O4/c1-27-14-13-25(17-21-7-8-22(18-26)29-21)15-19-9-11-24(12-10-19)16-20-5-3-4-6-23(20)28-2/h3-8,19,26H,9-18H2,1-2H3
• InChIKey: KNEMLWRGPYRXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6297746
• LogD (pH = 7.4): -0.26207265
• Log P: 2.1347737
• 摩尔折射率: 116.0734 cm^3
• 极化性: 45.027523 Å^3
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.0
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 9