5-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-4,6-dimethyl-2H-pyran-2-one

• ChemBase编号: 578819
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-12-19(24)26-16(2)20(15)21(25)23-11-7-10-18(14-23)22(3)13-17-8-5-4-6-9-17/h4-6,8-9,12,18H,7,10-11,13-14H2,1-3H3
• InChIKey: NFZMZHDZZRCMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-4,6-dimethyl-2H-pyran-2-one
• IUPAC传统名: 5-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-4,6-dimethylpyran-2-one
• 别名: 5-({3-[benzyl(methyl)amino]-1-piperidinyl}carbonyl)-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5787716
• LogD (pH = 7.4): 1.1135246
• Log P: 2.4756021
• 摩尔折射率: 103.6543 cm^3
• 极化性: 39.50837 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.27
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4