4-[2-(dimethylamino)ethoxy]-N-(4-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 731477
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCC(CC1)OCCN(C)C)Nc1ccc(c2ccccc2)cc1
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(2)16-17-27-21-12-14-25(15-13-21)22(26)23-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3,(H,23,26)
• InChIKey: ASVSJZYKZAHRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethoxy]-N-(4-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)ethoxy]-N-(4-phenylphenyl)piperidine-1-carboxamide
• 别名: N-biphenyl-4-yl-4-[2-(dimethylamino)ethoxy]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.387789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17720816
• LogD (pH = 7.4): 1.472825
• Log P: 2.9518187
• 摩尔折射率: 111.0219 cm^3
• 极化性: 43.54551 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6