3-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 442463
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n(ccn1)CC)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C21H30N4O3/c1-3-25-13-9-22-20(25)16-24-11-7-18(8-12-24)28-19-6-4-5-17(15-19)21(26)23-10-14-27-2/h4-6,9,13,15,18H,3,7-8,10-12,14,16H2,1-2H3,(H,23,26)
• InChIKey: BAKLCJQQOXRJQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15669622
• LogD (pH = 7.4): 1.0175695
• Log P: 1.1293751
• 摩尔折射率: 109.5306 cm^3
• 极化性: 41.914555 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.87
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7