2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 316905
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCOCC1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)N1CCOCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H32N2O5/c1-19-3-2-8-27(15-19)16-22-13-20(21-5-7-24-25(14-21)33-18-32-24)4-6-23(22)31-17-26(29)28-9-11-30-12-10-28/h4-7,13-14,19H,2-3,8-12,15-18H2,1H3
• InChIKey: SGOXLJSSMFTDHY-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]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 4-({4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}acetyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.5437
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.03241166
• LogD (pH = 7.4): 1.58358
• Log P: 3.1426616
• 摩尔折射率: 125.3553 cm^3
• 极化性: 50.31165 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.38
• LOG S: -2.35
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6