1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 583984
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c12c(c(co1)CC(=O)N1CC(N3CCOCC3)CCC1)c(cc(c2C)C)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C22H30N2O3/c1-15-11-16(2)21-18(14-27-22(21)17(15)3)12-20(25)24-6-4-5-19(13-24)23-7-9-26-10-8-23/h11,14,19H,4-10,12-13H2,1-3H3
• InChIKey: AMATXNCKGPNRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: 4-{1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8924832
• LogD (pH = 7.4): 3.1180384
• Log P: 3.2164998
• 摩尔折射率: 107.2507 cm^3
• 极化性: 42.22194 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.54
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3