4-{[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl}morpholine

• ChemBase编号: 732147
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C22H30N2O3/c1-15-6-7-19-17(3)21(27-20(19)16(15)2)22(25)24-8-4-5-18(14-24)13-23-9-11-26-12-10-23/h6-7,18H,4-5,8-14H2,1-3H3
• InChIKey: XAAMGPSDYOCFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3549134
• LogD (pH = 7.4): 2.924624
• Log P: 3.20109
• 摩尔折射率: 108.0168 cm^3
• 极化性: 42.01549 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: 3.27
• LOG S: -3.35
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3