1-(2,4,6-trimethyl-3-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 319233
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CCN(Cc2cnccc2)CCC1)C
• Canonical SMILES: Cc1cc(C)c(c(c1CN1CCCN(CC1)Cc1cccnc1)C)C(=O)C
• InChI: InChI=1S/C23H31N3O/c1-17-13-18(2)23(20(4)27)19(3)22(17)16-26-10-6-9-25(11-12-26)15-21-7-5-8-24-14-21/h5,7-8,13-14H,6,9-12,15-16H2,1-4H3
• InChIKey: BPEXKNYWHQCIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4,6-trimethyl-3-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2,4,6-trimethyl-3-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanone
• 别名: 1-(2,4,6-trimethyl-3-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.41832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61176974
• LogD (pH = 7.4): 2.3999064
• Log P: 3.4264343
• 摩尔折射率: 113.4983 cm^3
• 极化性: 43.294018 Å^3
• 极化表面积: 36.44 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: 2.49
• LOG S: -1.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5