[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 560936
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H24N2O3/c1-14-6-7-17-15(2)21(27-19(17)13-14)22(26)24-11-8-16(9-12-24)20(25)18-5-3-4-10-23-18/h3-7,10,13,16,20,25H,8-9,11-12H2,1-2H3
• InChIKey: HSLNANQLQOBHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9067307
• LogD (pH = 7.4): 2.9554338
• Log P: 2.9560947
• 摩尔折射率: 103.9519 cm^3
• 极化性: 40.704628 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 1.45
• LOG S: -1.79
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3