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

• ChemBase编号: 856892
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C(=O)(C1CN(C2CCN(c3c(C#N)cccn3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H32N6O/c1-25-12-14-27(15-13-25)22(29)19-5-3-9-28(17-19)20-6-10-26(11-7-20)21-18(16-23)4-2-8-24-21/h2,4,8,19-20H,3,5-7,9-15,17H2,1H3
• InChIKey: HQUBVWRDLRPFNT-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-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.7621102
• LogD (pH = 7.4): -1.125776
• Log P: 1.0575243
• 摩尔折射率: 115.7095 cm^3
• 极化性: 43.943798 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: 1.35
• LOG S: -3.51
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3