N-({1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 381727
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1occc1)NCC1CCN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N2O2/c1-15-5-6-18(12-16(15)2)14-22-9-7-17(8-10-22)13-21-20(23)19-4-3-11-24-19/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H,21,23)
• InChIKey: NCMAHLJFMKUSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)furan-2-carboxamide
• 别名: N-{[1-(3,4-dimethylbenzyl)piperidin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.026412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.10358878
• LogD (pH = 7.4): 1.6535034
• Log P: 3.3465316
• 摩尔折射率: 97.3881 cm^3
• 极化性: 36.84073 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.43
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5