N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 684428
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: C1(C(=O)NCC(N2CCCCC2)c2ccc(cc2)Cl)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC(c1ccc(cc1)Cl)N1CCCCC1
• InChI: InChI=1S/C20H29ClN2O2/c1-25-15-20(10-5-11-20)19(24)22-14-18(23-12-3-2-4-13-23)16-6-8-17(21)9-7-16/h6-9,18H,2-5,10-15H2,1H3,(H,22,24)
• InChIKey: XHDYXXFXONAVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.079239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7276435
• LogD (pH = 7.4): 3.3072624
• Log P: 3.593418
• 摩尔折射率: 101.6384 cm^3
• 极化性: 39.93784 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7