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

• ChemBase编号: 372259
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(c1cocc1)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccoc1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H32N2O3/c1-19-5-2-3-6-21(19)16-25-11-8-20(9-12-25)15-26(17-23-7-4-13-29-23)24(27)22-10-14-28-18-22/h2-3,5-6,10,14,18,20,23H,4,7-9,11-13,15-17H2,1H3
• InChIKey: PZVXQFHTNUGXJH-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-3-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2629201
• LogD (pH = 7.4): 1.7471735
• Log P: 3.5553741
• 摩尔折射率: 115.6208 cm^3
• 极化性: 44.243835 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: -3.03
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7