N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide

• ChemBase编号: 614882
• 分子式: C28H34N2O2
• 平均质量: 430.58176
• 单一同位素质量: 430.26202834
• SMILES: C(#Cc1ccccc1)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C#Cc1ccccc1
• InChI: InChI=1S/C28H34N2O2/c1-23-8-5-6-11-26(23)21-29-17-15-25(16-18-29)20-30(22-27-12-7-19-32-27)28(31)14-13-24-9-3-2-4-10-24/h2-6,8-11,25,27H,7,12,15-22H2,1H3
• InChIKey: ZQWVPWPDLAQVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-3-phenyl-N-(tetrahydro-2-furanylmethyl)-2-propynamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6440498
• LogD (pH = 7.4): 3.1283033
• Log P: 4.936504
• 摩尔折射率: 128.2415 cm^3
• 极化性: 50.19526 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8