2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 498138
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(C1CN(C2CCN(c3c(C#N)cccn3)CC2)CCC1)N1CCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c22-15-17-5-3-9-23-20(17)24-13-7-19(8-14-24)26-12-4-6-18(16-26)21(27)25-10-1-2-11-25/h3,5,9,18-19H,1-2,4,6-8,10-14,16H2
• InChIKey: LQUBFTKTVGVWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7581527
• LogD (pH = 7.4): -0.4395907
• Log P: 1.6162022
• 摩尔折射率: 107.2004 cm^3
• 极化性: 40.575306 Å^3
• 极化表面积: 63.47 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.77
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3