N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylnaphthalene-2-carboxamide

• ChemBase编号: 455865
• 分子式: C26H29FN2O
• 平均质量: 404.5196632
• 单一同位素质量: 404.22639178
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H29FN2O/c1-28(26(30)24-11-10-22-6-2-3-7-23(22)17-24)18-21-5-4-15-29(19-21)16-14-20-8-12-25(27)13-9-20/h2-3,6-13,17,21H,4-5,14-16,18-19H2,1H3
• InChIKey: IDKIEVZLPDVTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylnaphthalene-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylnaphthalene-2-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-naphthamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7468431
• LogD (pH = 7.4): 3.342332
• Log P: 4.9455147
• 摩尔折射率: 121.1343 cm^3
• 极化性: 47.23527 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6