3-methyl-2-phenyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 758069
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)C(c1ccccc1)C(C)C
• Canonical SMILES: CC(C(C(=O)N1CCCN(CC1)Cc1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C22H29N3O/c1-18(2)21(20-9-4-3-5-10-20)22(26)25-13-7-12-24(14-15-25)17-19-8-6-11-23-16-19/h3-6,8-11,16,18,21H,7,12-15,17H2,1-2H3
• InChIKey: AYUBJOXLTUWIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-phenyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 3-methyl-2-phenyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 1-(3-methyl-2-phenylbutanoyl)-4-(3-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): 1.0521675
• LogD (pH = 7.4): 2.6426525
• Log P: 2.9398577
• 摩尔折射率: 106.0765 cm^3
• 极化性: 41.306522 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5