N-(3,4-dimethylphenyl)-1-(2-methylfuran-3-carbonyl)piperidin-3-amine

• ChemBase编号: 818664
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(occ1)C
• Canonical SMILES: Cc1cc(ccc1C)NC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H24N2O2/c1-13-6-7-16(11-14(13)2)20-17-5-4-9-21(12-17)19(22)18-8-10-23-15(18)3/h6-8,10-11,17,20H,4-5,9,12H2,1-3H3
• InChIKey: CETFKGNOQLFXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(2-methylfuran-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(2-methylfuran-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(2-methyl-3-furoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2283757
• LogD (pH = 7.4): 3.3757067
• Log P: 3.3779514
• 摩尔折射率: 94.1693 cm^3
• 极化性: 34.53535 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.85
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3