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

• ChemBase编号: 561503
• 分子式: C30H34N2O5
• 平均质量: 502.60136
• 单一同位素质量: 502.2467722
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1ccc(cc1)OC)CN1CC(CCC1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)COc1ccc(cc1CN1CCCC(C1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H34N2O5/c1-21-4-3-13-32(17-21)18-25-14-23(24-8-12-28-29(15-24)37-20-36-28)7-11-27(25)35-19-30(33)31-16-22-5-9-26(34-2)10-6-22/h5-12,14-15,21H,3-4,13,16-20H2,1-2H3,(H,31,33)
• InChIKey: RJHAMKMYIAXCGZ-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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.097185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5292121
• LogD (pH = 7.4): 3.1452017
• Log P: 4.7042875
• 摩尔折射率: 142.4599 cm^3
• 极化性: 56.9428 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.63
• LOG S: -4.93
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8