1-({2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 588360
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: c1(c(c(CN2CCC(=O)NCC2)cc(c1)C)C)CN1C(C)CCCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc(C)cc(c1C)CN1CCCCC1C
• InChI: InChI=1S/C21H33N3O/c1-16-12-19(14-23-10-7-21(25)22-8-11-23)18(3)20(13-16)15-24-9-5-4-6-17(24)2/h12-13,17H,4-11,14-15H2,1-3H3,(H,22,25)
• InChIKey: PFATYNAPYKJEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl}methyl)-1,4-diazepan-5-one
• 别名: 1-{2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]benzyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.628308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9306839
• LogD (pH = 7.4): 0.005100512
• Log P: 3.1100278
• 摩尔折射率: 105.3205 cm^3
• 极化性: 40.612278 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4