N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 372400
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C(=O)(C1CNCCC1)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(C1CCCNC1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H25N3O/c1-19(2)15-7-5-13(6-8-15)9-11-18-16(20)14-4-3-10-17-12-14/h5-8,14,17H,3-4,9-12H2,1-2H3,(H,18,20)
• InChIKey: DDRRPKGJQDVRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-3-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.160692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7131332
• LogD (pH = 7.4): -0.5952666
• Log P: 1.5740513
• 摩尔折射率: 83.4364 cm^3
• 极化性: 31.892895 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: 1.48
• LOG S: -2.47
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5