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

• ChemBase编号: 332454
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N(C(=O)C1CC1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C1CC1
• InChI: InChI=1S/C23H34N2O2/c1-18-5-2-3-6-21(18)16-24-12-10-19(11-13-24)15-25(23(26)20-8-9-20)17-22-7-4-14-27-22/h2-3,5-6,19-20,22H,4,7-17H2,1H3
• InChIKey: QLJXOKHOVADUHB-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)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.048295684
• LogD (pH = 7.4): 1.5325497
• Log P: 3.3407505
• 摩尔折射率: 109.8361 cm^3
• 极化性: 42.801823 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7