2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 520580
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCCN(CC1)Cc1cccnc1)N(C)C
• InChI: InChI=1S/C22H30N4O/c1-18-7-4-9-20(15-18)21(24(2)3)22(27)26-12-6-11-25(13-14-26)17-19-8-5-10-23-16-19/h4-5,7-10,15-16,21H,6,11-14,17H2,1-3H3
• InChIKey: PWMHRQMKJKHGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2964089
• LogD (pH = 7.4): 1.6443783
• Log P: 2.1722932
• 摩尔折射率: 110.4586 cm^3
• 极化性: 42.748226 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.71
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5