3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide

• ChemBase编号: 695893
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c1(oc(cc1)C)CN1CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-20-10-11-25(30-20)19-28-16-13-23(14-17-28)31-24-9-5-8-22(18-24)26(29)27-15-12-21-6-3-2-4-7-21/h2-11,18,23H,12-17,19H2,1H3,(H,27,29)
• InChIKey: CDWOWBYWRCDCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• IUPAC传统名: 3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• 别名: 3-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}oxy)-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.597241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4220289
• LogD (pH = 7.4): 3.1888452
• Log P: 3.9141123
• 摩尔折射率: 123.4682 cm^3
• 极化性: 47.18438 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.03
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8