N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 491081
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C(=O)(C1(COC)CCC1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c1-24-14-19(9-5-10-19)18(23)21-16-7-4-11-22(13-16)12-15-6-2-3-8-17(15)20/h2-3,6,8,16H,4-5,7,9-14H2,1H3,(H,21,23)
• InChIKey: LGGGBNNGRPKJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9508295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0251584
• LogD (pH = 7.4): 2.4904995
• Log P: 2.6875064
• 摩尔折射率: 92.449 cm^3
• 极化性: 35.894833 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: 1.71
• LOG S: -3.1
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6