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

• ChemBase编号: 550474
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: c1(c(c(CN2CCC(=O)N(CC2)C)cc(c1)C)C)CN1C(C)CCCC1
• Canonical SMILES: Cc1cc(CN2CCC(=O)N(CC2)C)c(c(c1)CN1CCCCC1C)C
• InChI: InChI=1S/C22H35N3O/c1-17-13-20(15-24-10-8-22(26)23(4)11-12-24)19(3)21(14-17)16-25-9-6-5-7-18(25)2/h13-14,18H,5-12,15-16H2,1-4H3
• InChIKey: QDWAFXSNQBAUEN-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)-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-({2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl}methyl)-4-methyl-1,4-diazepan-5-one
• 别名: 1-{2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]benzyl}-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8566978
• LogD (pH = 7.4): 0.06309649
• Log P: 3.333704
• 摩尔折射率: 110.2172 cm^3
• 极化性: 42.457424 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4