2-({[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 715075
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H27N3O2/c1-4-23-15(2)12-19(16(23)3)20(24)22-11-7-9-18(13-22)25-14-17-8-5-6-10-21-17/h5-6,8,10,12,18H,4,7,9,11,13-14H2,1-3H3
• InChIKey: MIEULASVWBSQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.329451
• LogD (pH = 7.4): 2.3374872
• Log P: 2.3375907
• 摩尔折射率: 99.8215 cm^3
• 极化性: 37.705353 Å^3
• 极化表面积: 47.36 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: 1.55
• LOG S: -1.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5