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

• ChemBase编号: 544558
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(Cc1occc1)C)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)N(Cc1ccco1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N2O5/c1-20-5-3-11-30(15-20)16-23-13-21(22-8-10-26-27(14-22)35-19-34-26)7-9-25(23)33-18-28(31)29(2)17-24-6-4-12-32-24/h4,6-10,12-14,20H,3,5,11,15-19H2,1-2H3
• InChIKey: CQIGFPWGNLYHHF-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-(furan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(2-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.554852
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97080857
• LogD (pH = 7.4): 2.5868
• Log P: 4.1458817
• 摩尔折射率: 133.2843 cm^3
• 极化性: 53.12211 Å^3
• 极化表面积: 64.38 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: 6
• 质子供体: 0
• Log P: 5.14
• LOG S: -3.8
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 8