N-{2-[4-(dimethylamino)phenyl]ethyl}-1-ethylpiperidine-2-carboxamide

• ChemBase编号: 629607
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(C(=O)NCCc2ccc(N(C)C)cc2)CCCC1)CC
• Canonical SMILES: CCN1CCCCC1C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H29N3O/c1-4-21-14-6-5-7-17(21)18(22)19-13-12-15-8-10-16(11-9-15)20(2)3/h8-11,17H,4-7,12-14H2,1-3H3,(H,19,22)
• InChIKey: JURLCCUPSZRTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-ethylpiperidine-2-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-ethylpiperidine-2-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-ethylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.980718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08698675
• LogD (pH = 7.4): 1.7774966
• Log P: 2.6251948
• 摩尔折射率: 93.2237 cm^3
• 极化性: 35.581543 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.5
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6