4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyridine

• ChemBase编号: 408968
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: N1(CC(CN2CCCC2)(C)C)CCC(CC1)c1ccncc1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C19H31N3/c1-19(2,15-21-11-3-4-12-21)16-22-13-7-18(8-14-22)17-5-9-20-10-6-17/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3
• InChIKey: GSJSEBINXNFADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyridine
• 别名: 4-[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1892548
• LogD (pH = 7.4): -0.53941196
• Log P: 2.699763
• 摩尔折射率: 93.8016 cm^3
• 极化性: 36.769196 Å^3
• 极化表面积: 19.37 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: 2.68
• LOG S: -1.38
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5