1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 341956
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O/c25-21(20-6-5-18-3-1-4-19(18)15-20)24-12-2-11-23(13-14-24)16-17-7-9-22-10-8-17/h5-10,15H,1-4,11-14,16H2
• InChIKey: UPFZTEACECCLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-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): 0.76422167
• LogD (pH = 7.4): 2.3747642
• Log P: 2.6928039
• 摩尔折射率: 101.1822 cm^3
• 极化性: 38.345943 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3