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

• ChemBase编号: 523728
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C(=O)(C1CN(C2CCN(c3nccc(C#N)c3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H32N6O/c1-25-11-13-27(14-12-25)22(29)19-3-2-8-28(17-19)20-5-9-26(10-6-20)21-15-18(16-23)4-7-24-21/h4,7,15,19-20H,2-3,5-6,8-14,17H2,1H3
• InChIKey: RLXNMPNLQNOAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.7714055
• LogD (pH = 7.4): -1.1635578
• Log P: 1.0575243
• 摩尔折射率: 115.7095 cm^3
• 极化性: 43.9418 Å^3
• 极化表面积: 66.71 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.27
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3