2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 367648
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(N2CCN(C[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N5/c21-15-17-5-3-8-22-20(17)25-13-11-23(12-14-25)16-18-6-4-10-24-9-2-1-7-19(18)24/h3,5,8,18-19H,1-2,4,6-7,9-14,16H2/t18-,19+/m0/s1
• InChIKey: DIAJCVSSLNTPCJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4931715
• LogD (pH = 7.4): 0.43617636
• Log P: 2.6003873
• 摩尔折射率: 102.3974 cm^3
• 极化性: 39.057777 Å^3
• 极化表面积: 46.4 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: 1.46
• LOG S: -2.18
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3