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

• ChemBase编号: 496275
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O/c25-21(20-7-6-18-4-1-2-5-19(18)20)24-13-3-12-23(14-15-24)16-17-8-10-22-11-9-17/h1-2,4-5,8-11,20H,3,6-7,12-16H2
• InChIKey: ZTSGIUMTBNHETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-1-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): 0.28123403
• LogD (pH = 7.4): 1.9132158
• Log P: 2.2579653
• 摩尔折射率: 100.1659 cm^3
• 极化性: 38.722668 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: 2.23
• LOG S: -2.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3