1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-[4-(dimethylamino)phenyl]propan-1-one

• ChemBase编号: 827018
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C20H33N3O2/c1-21(2)16-20(25)12-5-14-23(15-13-20)19(24)11-8-17-6-9-18(10-7-17)22(3)4/h6-7,9-10,25H,5,8,11-16H2,1-4H3
• InChIKey: UIPULNCUIVQYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-[4-(dimethylamino)phenyl]propan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-[4-(dimethylamino)phenyl]propan-1-one
• 别名: 4-[(dimethylamino)methyl]-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7955766
• LogD (pH = 7.4): -0.18641385
• Log P: 1.5818516
• 摩尔折射率: 104.2884 cm^3
• 极化性: 39.87542 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.27
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6