(2-{[1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]oxy}ethyl)dimethylamine

• ChemBase编号: 465654
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(n(c(cc1)C)C)C(=O)N1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)c1ccc(n1C)C)C
• InChI: InChI=1S/C16H27N3O2/c1-13-5-6-15(18(13)4)16(20)19-9-7-14(8-10-19)21-12-11-17(2)3/h5-6,14H,7-12H2,1-4H3
• InChIKey: FSZPOEIJGVEANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]oxy}ethyl)dimethylamine
• IUPAC传统名: (2-{[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-4-yl]oxy}ethyl)dimethylamine
• 别名: 2-({1-[(1,5-dimethyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4548357
• LogD (pH = 7.4): -0.80480206
• Log P: 0.6741915
• 摩尔折射率: 86.1071 cm^3
• 极化性: 32.462093 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.97
• LOG S: -1.82
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5