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

• ChemBase编号: 346569
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N(C(=O)c1occc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccco1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H32N2O3/c1-19-6-2-3-7-21(19)17-25-12-10-20(11-13-25)16-26(18-22-8-4-14-28-22)24(27)23-9-5-15-29-23/h2-3,5-7,9,15,20,22H,4,8,10-14,16-18H2,1H3
• InChIKey: YLSWOPYVSFLFLB-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)furan-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1829213
• LogD (pH = 7.4): 1.6671747
• Log P: 3.4753754
• 摩尔折射率: 115.4983 cm^3
• 极化性: 44.247303 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.57
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7