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

• ChemBase编号: 725914
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(oc(cc1)CC)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C22H30N2O4/c1-3-18-7-8-21(27-18)16-24-12-9-19(10-13-24)28-20-6-4-5-17(15-20)22(25)23-11-14-26-2/h4-8,15,19H,3,9-14,16H2,1-2H3,(H,23,25)
• InChIKey: ZBWGGMJOHHMRKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.966805 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.56998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050910678
• LogD (pH = 7.4): 1.7081732
• Log P: 2.376525
• 摩尔折射率: 109.6681 cm^3

Provided by Chembridge

• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.27