dimethyl({4-[1-(2-methylfuran-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 586908
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1c(occ1)C)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccoc1C)C
• InChI: InChI=1S/C20H26N2O2/c1-15-18(11-13-24-15)20(23)22-12-5-4-6-19(22)17-9-7-16(8-10-17)14-21(2)3/h7-11,13,19H,4-6,12,14H2,1-3H3
• InChIKey: FFRLTCZZMVAVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(2-methylfuran-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(2-methylfuran-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{4-[1-(2-methyl-3-furoyl)-2-piperidinyl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.030101713
• LogD (pH = 7.4): 1.6603597
• Log P: 3.1870482
• 摩尔折射率: 97.5604 cm^3
• 极化性: 36.91164 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.17
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4