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

• ChemBase编号: 765292
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)c(occ1)C
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccoc1C)C1CCCC1
• InChI: InChI=1S/C26H36N2O2/c1-20-7-3-4-8-23(20)13-17-27-15-11-22(12-16-27)19-28(24-9-5-6-10-24)26(29)25-14-18-30-21(25)2/h3-4,7-8,14,18,22,24H,5-6,9-13,15-17,19H2,1-2H3
• InChIKey: NGXSLPSEUKWCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-3-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-3-carboxamide
• 别名: N-cyclopentyl-2-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6600362
• LogD (pH = 7.4): 3.0989435
• Log P: 4.9797096
• 摩尔折射率: 123.684 cm^3
• 极化性: 47.092686 Å^3
• 极化表面积: 36.69 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: 4.98
• LOG S: -4.92
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7