1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,4-diazepane

• ChemBase编号: 335701
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c27-23(21-11-9-20(10-12-21)19-24-13-4-5-14-24)26-16-6-15-25(17-18-26)22-7-2-1-3-8-22/h1-3,7-12H,4-6,13-19H2
• InChIKey: PFCKHFROYOKYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,4-diazepane
• 别名: 1-phenyl-4-[4-(1-pyrrolidinylmethyl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.093693726
• LogD (pH = 7.4): 1.7294385
• Log P: 3.416632
• 摩尔折射率: 112.4275 cm^3
• 极化性: 42.39549 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.61
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4