1-(cyclobutylmethyl)-3-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 822069
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)CC(O2)(C)C)CC1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-21(2)12-18-11-17(7-8-19(18)27-21)13-23-15-22(26)9-4-10-24(20(22)25)14-16-5-3-6-16/h7-8,11,16,23,26H,3-6,9-10,12-15H2,1-2H3
• InChIKey: CGEYRHYGFZYPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-({[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43100923
• LogD (pH = 7.4): 1.1950017
• Log P: 2.458112
• 摩尔折射率: 105.9223 cm^3
• 极化性: 41.553997 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6