3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 847249
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCN(CCC1)CC)O
• Canonical SMILES: CCN1CCCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H37N3O2/c1-4-24-12-6-13-25(16-15-24)18-23(28)11-5-14-26(22(23)27)17-20-7-9-21(10-8-20)19(2)3/h7-10,19,28H,4-6,11-18H2,1-3H3
• InChIKey: JWEWMFXRAPHCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1236801
• LogD (pH = 7.4): 0.33916193
• Log P: 2.5455415
• 摩尔折射率: 115.6991 cm^3
• 极化性: 44.983948 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: 3.06
• LOG S: -4.64
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6