1-(pyridin-3-ylmethyl)-4-[4-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 837250
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c27-22(20-6-8-21(9-7-20)25-12-1-2-13-25)26-14-4-11-24(15-16-26)18-19-5-3-10-23-17-19/h3,5-10,17H,1-2,4,11-16,18H2
• InChIKey: SQDVZYIIUWOXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[4-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[4-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane
• 别名: 1-(3-pyridinylmethyl)-4-[4-(1-pyrrolidinyl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34265783
• LogD (pH = 7.4): 1.9196906
• Log P: 2.1989596
• 摩尔折射率: 110.2706 cm^3
• 极化性: 41.4798 Å^3
• 极化表面积: 39.68 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: 1.22
• LOG S: -1.6
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4