N-[3-(dimethylamino)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 419150
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)Nc2cc(N(C)C)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C18H28N4O/c1-14-7-4-5-10-22(14)17-12-21(13-17)18(23)19-15-8-6-9-16(11-15)20(2)3/h6,8-9,11,14,17H,4-5,7,10,12-13H2,1-3H3,(H,19,23)
• InChIKey: ZXQAABUFUIDFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-[3-(dimethylamino)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.287363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09994213
• LogD (pH = 7.4): 1.885965
• Log P: 2.6066344
• 摩尔折射率: 96.1008 cm^3
• 极化性: 35.967186 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.79
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3