1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-2-one

• ChemBase编号: 362484
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCN(CCC1)C)O
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1=O)(O)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H33N3O4/c1-22-10-6-11-23(14-13-22)16-21(26)9-5-12-24(20(21)25)15-17-7-4-8-18(27-2)19(17)28-3/h4,7-8,26H,5-6,9-16H2,1-3H3
• InChIKey: OSYGBXDMLFTJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.447961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.933805
• LogD (pH = 7.4): -1.4607096
• Log P: 0.62838185
• 摩尔折射率: 109.6861 cm^3
• 极化性: 42.731747 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.84
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6