[(4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 684898
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C2(COC)CCC2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H32N2O2/c1-22(2)15-17-8-10-18(11-9-17)19-7-4-5-14-23(19)20(24)21(16-25-3)12-6-13-21/h8-11,19H,4-7,12-16H2,1-3H3
• InChIKey: VPNYCWANHONWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: 1-[4-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-piperidinyl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.02115562
• LogD (pH = 7.4): 1.609095
• Log P: 3.1358013
• 摩尔折射率: 102.2539 cm^3
• 极化性: 39.91943 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6