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

• ChemBase编号: 844688
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCN(CCC1)CCC)O
• Canonical SMILES: CCCN1CCCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C19H37N3O2/c1-5-9-20-10-7-11-21(14-13-20)16-19(24)8-6-12-22(17(19)23)15-18(2,3)4/h24H,5-16H2,1-4H3
• InChIKey: TWFKHPHWPRSQKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0371463
• LogD (pH = 7.4): -0.54816556
• Log P: 1.7208856
• 摩尔折射率: 99.562 cm^3
• 极化性: 39.146706 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.42
• LOG S: -0.8
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4