3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 835946
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCc1occc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1ccco1
• InChI: InChI=1S/C20H26N2O4/c1-25-18-6-2-5-16(13-18)14-22-11-4-9-20(24,19(22)23)15-21-10-8-17-7-3-12-26-17/h2-3,5-7,12-13,21,24H,4,8-11,14-15H2,1H3
• InChIKey: ZIEHXYFLEIZLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-({[2-(2-furyl)ethyl]amino}methyl)-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6007863
• LogD (pH = 7.4): -0.015655287
• Log P: 1.3406054
• 摩尔折射率: 98.8816 cm^3
• 极化性: 38.432964 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.99
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8