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

• ChemBase编号: 501133
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1cc2c(nc1)cccc2)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)NCc1cnc2c(c1)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33N3O4/c1-22-5-4-12-35(18-22)19-27-14-24(25-9-11-30-31(15-25)39-21-38-30)8-10-29(27)37-20-32(36)34-17-23-13-26-6-2-3-7-28(26)33-16-23/h2-3,6-11,13-16,22H,4-5,12,17-21H2,1H3,(H,34,36)
• InChIKey: DGNHCIXCJZFXMA-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-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.075528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8251383
• LogD (pH = 7.4): 3.4602773
• Log P: 5.0196137
• 摩尔折射率: 149.918 cm^3
• 极化性: 61.081947 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.6
• LOG S: -5.8
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8