dimethyl[(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methyl]amine

• ChemBase编号: 828828
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H30N2O2/c1-17-7-4-5-9-19(17)11-10-18-8-6-14-24(15-18)22(25)21-13-12-20(26-21)16-23(2)3/h4-5,7,9,12-13,18H,6,8,10-11,14-16H2,1-3H3
• InChIKey: IDZGZGWFQNQZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-[5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-2-furyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8921446
• LogD (pH = 7.4): 3.5538795
• Log P: 3.9445844
• 摩尔折射率: 106.6927 cm^3
• 极化性: 40.527107 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.23
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5