2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[2-(1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 587829
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCCn1cncc1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)NCCn1cncc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H32N4O4/c1-20-3-2-10-31(15-20)16-23-13-21(22-5-7-25-26(14-22)35-19-34-25)4-6-24(23)33-17-27(32)29-9-12-30-11-8-28-18-30/h4-8,11,13-14,18,20H,2-3,9-10,12,15-17,19H2,1H3,(H,29,32)
• InChIKey: GVQHVQRYGOZSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[2-(1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[2-(imidazol-1-yl)ethyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-[2-(1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.87899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66238576
• LogD (pH = 7.4): 1.4179401
• Log P: 3.0444129
• 摩尔折射率: 133.3246 cm^3
• 极化性: 53.07473 Å^3
• 极化表面积: 77.85 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: 7
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 9