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

• ChemBase编号: 676324
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H31N5O/c1-17-6-7-18(15-23)21(24-17)25-13-8-20(9-14-25)27-12-4-5-19(16-27)22(28)26-10-2-3-11-26/h6-7,19-20H,2-5,8-14,16H2,1H3
• InChIKey: VPDOWQDJBNMQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-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): -1.6331412
• LogD (pH = 7.4): -0.32330248
• Log P: 1.7475723
• 摩尔折射率: 111.7919 cm^3
• 极化性: 42.33977 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: 2.36
• LOG S: -4.26
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3