N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 327359
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(C1(COC)CCC1)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-24-14-19(9-3-10-19)18(23)21-17-4-2-11-22(13-17)12-15-5-7-16(20)8-6-15/h5-8,17H,2-4,9-14H2,1H3,(H,21,23)
• InChIKey: ULCRZHSRKZRLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.935193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5036682
• LogD (pH = 7.4): 2.9582496
• Log P: 3.148849
• 摩尔折射率: 97.0374 cm^3
• 极化性: 38.098507 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6