6-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 678031
• 分子式: C16H17Cl2N5O
• 平均质量: 366.24508
• 单一同位素质量: 365.08101555
• SMILES: c1(CN2CCN(c3ncc(C(=O)N)cc3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCN(CC1)c1ccc(cn1)C(=O)N)Cl
• InChI: InChI=1S/C16H17Cl2N5O/c17-13-8-20-9-14(18)12(13)10-22-3-5-23(6-4-22)15-2-1-11(7-21-15)16(19)24/h1-2,7-9H,3-6,10H2,(H2,19,24)
• InChIKey: IBBQPMATBNGFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4783975
• LogD (pH = 7.4): 1.8628949
• Log P: 1.8707247
• 摩尔折射率: 95.837 cm^3
• 极化性: 35.944233 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4