4-[(dimethylamino)methyl]-1-[4-(dimethylamino)naphthalene-1-carbonyl]azepan-4-ol

• ChemBase编号: 852193
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(c1c2c(c(cc1)N(C)C)cccc2)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(c2c1cccc2)N(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-23(2)16-22(27)12-7-14-25(15-13-22)21(26)19-10-11-20(24(3)4)18-9-6-5-8-17(18)19/h5-6,8-11,27H,7,12-16H2,1-4H3
• InChIKey: HJZODSPYGPAHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[4-(dimethylamino)naphthalene-1-carbonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[4-(dimethylamino)naphthalene-1-carbonyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[4-(dimethylamino)-1-naphthoyl]-4-azepanol

理论计算性质

JChem

• 摩尔折射率: 112.0862 cm^3
• 极化性: 43.50227 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1391265
• LogD (pH = 7.4): 0.3796427
• Log P: 2.1465943

Provided by Chembridge

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.48