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

• ChemBase编号: 537739
• 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(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1ccc(o1)CO)C
• InChI: InChI=1S/C22H32N2O3/c1-23(16-20-7-8-21(17-25)27-20)15-18-9-12-24(13-10-18)14-11-19-5-3-4-6-22(19)26-2/h3-8,18,25H,9-17H2,1-2H3
• InChIKey: YJXZNRINSIPGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7151
• LogD (pH = 7.4): -0.5371796
• Log P: 2.4704106
• 摩尔折射率: 109.7849 cm^3
• 极化性: 42.422646 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: 2.81
• LOG S: -2.47
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8