N-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 498686
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(Cc2cc(c(cc2)F)C)CC(CNC(=O)C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCCN(C1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H29FN2O2/c1-15-11-16(4-5-19(15)21)13-23-8-2-3-17(14-23)12-22-20(24)18-6-9-25-10-7-18/h4-5,11,17-18H,2-3,6-10,12-14H2,1H3,(H,22,24)
• InChIKey: YARHGCLMCPYFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)oxane-4-carboxamide
• 别名: N-{[1-(4-fluoro-3-methylbenzyl)piperidin-3-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.531896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24900322
• LogD (pH = 7.4): 1.5181562
• Log P: 2.5239537
• 摩尔折射率: 98.1538 cm^3
• 极化性: 37.65867 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5