6-[3-methyl-4-(propan-2-yl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 613980
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(CN(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC1)C)C(C)C
• Canonical SMILES: CC(N1CCN(CC1C)c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C22H31N5O/c1-17(2)27-14-13-26(16-18(27)3)21-10-9-19(15-25-21)22(28)24-12-6-8-20-7-4-5-11-23-20/h4-5,7,9-11,15,17-18H,6,8,12-14,16H2,1-3H3,(H,24,28)
• InChIKey: WCGHVKMAWHXFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-methyl-4-(propan-2-yl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-isopropyl-3-methylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(4-isopropyl-3-methyl-1-piperazinyl)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.033499688
• LogD (pH = 7.4): 1.7917433
• Log P: 2.6834152
• 摩尔折射率: 113.6425 cm^3
• 极化性: 43.152702 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6