1-[2-(2,3-dimethylphenoxy)ethyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 569764
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(CC1)CCOc1c(c(ccc1)C)C
• Canonical SMILES: NC(=O)C1(CCN(CC1)CCOc1cccc(c1C)C)N1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-17-7-6-8-19(18(17)2)26-16-15-23-13-9-21(10-14-23,20(22)25)24-11-4-3-5-12-24/h6-8H,3-5,9-16H2,1-2H3,(H2,22,25)
• InChIKey: XAIQPEHWVNBLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dimethylphenoxy)ethyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2,3-dimethylphenoxy)ethyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[2-(2,3-dimethylphenoxy)ethyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.011314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7567399
• LogD (pH = 7.4): 0.91160554
• Log P: 2.6374218
• 摩尔折射率: 106.1624 cm^3
• 极化性: 41.282433 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.57
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6