5-ethyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 562166
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(C1CN(Cc2ncc(cc2)CC)CCC1)N1CCCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N3O/c1-2-15-7-8-17(19-12-15)14-20-9-5-6-16(13-20)18(22)21-10-3-4-11-21/h7-8,12,16H,2-6,9-11,13-14H2,1H3
• InChIKey: NFCCLGKPFZRNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine
• 别名: 5-ethyl-2-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21469116
• LogD (pH = 7.4): 1.5022866
• Log P: 2.0116572
• 摩尔折射率: 88.9483 cm^3
• 极化性: 34.569016 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4