2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 855104
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c26-22(16-20-7-6-19-4-1-2-5-21(19)20)25-13-3-12-24(14-15-25)17-18-8-10-23-11-9-18/h1-2,4-5,8-11,20H,3,6-7,12-17H2
• InChIKey: LZJDPPVOPUBENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40701783
• LogD (pH = 7.4): 2.064616
• Log P: 2.4465668
• 摩尔折射率: 104.741 cm^3
• 极化性: 40.49165 Å^3
• 极化表面积: 36.44 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: 2.69
• LOG S: -2.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4