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

• ChemBase编号: 731687
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)CN1CCCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)CN1CCCCC1
• InChI: InChI=1S/C26H41N3O2/c1-22-8-3-4-9-24(22)19-28-15-11-23(12-16-28)18-29(20-25-10-7-17-31-25)26(30)21-27-13-5-2-6-14-27/h3-4,8-9,23,25H,2,5-7,10-21H2,1H3
• InChIKey: ZIAQUACDQJQQMM-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)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(piperidin-1-yl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(1-piperidinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0480936
• LogD (pH = 7.4): 1.100169
• Log P: 3.3028188
• 摩尔折射率: 128.0079 cm^3
• 极化性: 49.858803 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -2.37
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8