1-(4-methoxyphenyl)-2,2-dimethyl-4-(1-methylpiperidine-2-carbonyl)piperazine

• ChemBase编号: 853263
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)C2N(C)CCCC2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)C1CCCCN1C
• InChI: InChI=1S/C20H31N3O2/c1-20(2)15-22(19(24)18-7-5-6-12-21(18)3)13-14-23(20)16-8-10-17(25-4)11-9-16/h8-11,18H,5-7,12-15H2,1-4H3
• InChIKey: FVPYYGPWVKTTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(1-methylpiperidine-2-carbonyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(1-methylpiperidine-2-carbonyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(1-methyl-2-piperidinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4096087
• LogD (pH = 7.4): 2.1362548
• Log P: 2.6486049
• 摩尔折射率: 101.6444 cm^3
• 极化性: 39.20218 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.8
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3