1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 677342
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-27-17-16-24-14-10-21(11-15-24)25-13-5-8-20(18-25)22(26)23-12-9-19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-18H2,1H3,(H,23,26)
• InChIKey: AULGBXNEWWMKTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.02097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2146285
• LogD (pH = 7.4): -1.0231915
• Log P: 1.8288859
• 摩尔折射率: 110.7971 cm^3
• 极化性: 43.296013 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8