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

• ChemBase编号: 603861
• 分子式: C27H38N2O2
• 平均质量: 422.60282
• 单一同位素质量: 422.29332847
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CCc1c(C)cccc1
• Canonical SMILES: CCN(C(=O)CCc1ccccc1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C27H38N2O2/c1-4-29(27(30)15-14-25-12-6-5-9-22(25)2)21-24-11-8-17-28(20-24)18-16-23-10-7-13-26(19-23)31-3/h5-7,9-10,12-13,19,24H,4,8,11,14-18,20-21H2,1-3H3
• InChIKey: NTIQAOZHPUQMSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8032843
• LogD (pH = 7.4): 3.440629
• Log P: 4.9506283
• 摩尔折射率: 129.3731 cm^3
• 极化性: 50.106525 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8