2-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 623880
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H24N2O3/c1-15-8-9-19-16(2)21(27-20(19)12-15)22(25)24-11-5-7-18(13-24)26-14-17-6-3-4-10-23-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3
• InChIKey: LFVZJVJPVYTENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3759277
• LogD (pH = 7.4): 3.3839636
• Log P: 3.384067
• 摩尔折射率: 103.919 cm^3
• 极化性: 40.778316 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4