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

• ChemBase编号: 852115
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C(=O)(C1CN(C2CCN(c3nc(C#N)ccc3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H32N6O/c1-25-12-14-27(15-13-25)22(29)18-4-3-9-28(17-18)20-7-10-26(11-8-20)21-6-2-5-19(16-23)24-21/h2,5-6,18,20H,3-4,7-15,17H2,1H3
• InChIKey: PBVLWDKIMFGYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3943458
• LogD (pH = 7.4): -0.81383216
• Log P: 1.4433746
• 摩尔折射率: 115.3375 cm^3
• 极化性: 43.947865 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: 1.18
• LOG S: -3.36
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3