N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-phenylbutanamide

• ChemBase编号: 360199
• 分子式: C26H36N2O
• 平均质量: 392.57684
• 单一同位素质量: 392.28276378
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCCc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CCCc1ccccc1
• InChI: InChI=1S/C26H36N2O/c1-22-10-6-7-15-25(22)17-19-28-18-9-14-24(21-28)20-27(2)26(29)16-8-13-23-11-4-3-5-12-23/h3-7,10-12,15,24H,8-9,13-14,16-21H2,1-2H3
• InChIKey: DEXLEDUENKTPCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8510213
• LogD (pH = 7.4): 3.239452
• Log P: 5.19606
• 摩尔折射率: 122.7623 cm^3
• 极化性: 47.617805 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9