N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpiperidine-4-carboxamide

• ChemBase编号: 487310
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(NC(Cc1ccc(N(C)C)cc1)C)C1(CCNCC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)N(C)C)NC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C18H29N3O/c1-14(13-15-5-7-16(8-6-15)21(3)4)20-17(22)18(2)9-11-19-12-10-18/h5-8,14,19H,9-13H2,1-4H3,(H,20,22)
• InChIKey: YWOGWLJFVCJXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpiperidine-4-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.072016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9350918
• LogD (pH = 7.4): -0.23102072
• Log P: 2.3907332
• 摩尔折射率: 92.5102 cm^3
• 极化性: 35.581505 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.39
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5