2-{4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 767813
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(N2CCN(C(=O)C3CCN(CC3)C(C)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)22-8-5-16(6-9-22)19(25)24-12-10-23(11-13-24)18-17(14-20)4-3-7-21-18/h3-4,7,15-16H,5-6,8-13H2,1-2H3
• InChIKey: KJCGDIGKOKXCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(1-isopropylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(1-isopropylpiperidin-4-yl)carbonyl]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): -1.68798
• LogD (pH = 7.4): -0.27820197
• Log P: 1.6481937
• 摩尔折射率: 99.5798 cm^3
• 极化性: 37.62087 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: -0.29
• LOG S: -3.01
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3