N-[(1-benzylpiperidin-4-yl)methyl]-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide

• ChemBase编号: 533091
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(C1(COC)CCC1)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H32N2O2/c1-22(20(24)21(17-25-2)11-6-12-21)15-19-9-13-23(14-10-19)16-18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3
• InChIKey: BRWBUVALTOZSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-1-(methoxymethyl)-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42311147
• LogD (pH = 7.4): 1.1759131
• Log P: 2.7716784
• 摩尔折射率: 102.1681 cm^3
• 极化性: 39.924984 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.13
• LOG S: -3.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7