4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-amine

• ChemBase编号: 685635
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: N1(C(c2ccc(c3c(N)cncc3)cc2)C)CCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ccncc1N)N1CCCC1
• InChI: InChI=1S/C17H21N3/c1-13(20-10-2-3-11-20)14-4-6-15(7-5-14)16-8-9-19-12-17(16)18/h4-9,12-13H,2-3,10-11,18H2,1H3
• InChIKey: IGZOWVQOQPIRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-amine
• IUPAC传统名: 4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-amine
• 别名: 4-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4333311
• LogD (pH = 7.4): -0.1383311
• Log P: 2.337642
• 摩尔折射率: 84.2402 cm^3
• 极化性: 33.460514 Å^3
• 极化表面积: 42.15 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: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -1.98
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3