2-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 761490
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2ccc(cc2)OCCO)C)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H32N2O3/c1-18-3-6-22(27-18)17-24-11-9-20(10-12-24)16-23(2)15-19-4-7-21(8-5-19)26-14-13-25/h3-8,20,25H,9-17H2,1-2H3
• InChIKey: KMURFUSZVCAWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(4-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.894015
• LogD (pH = 7.4): -1.0168972
• Log P: 2.5385573
• 摩尔折射率: 109.7785 cm^3
• 极化性: 42.424572 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: 3.16
• LOG S: -2.44
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9