6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 862049
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CC3CC3)CC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C21H29N5O2/c1-2-3-18-12-19(28-24-18)14-23-21(27)17-6-7-20(22-13-17)26-10-8-25(9-11-26)15-16-4-5-16/h6-7,12-13,16H,2-5,8-11,14-15H2,1H3,(H,23,27)
• InChIKey: ICDZIHHCNFDMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[4-(cyclopropylmethyl)-1-piperazinyl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.268564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13951233
• LogD (pH = 7.4): 1.6383795
• Log P: 2.4455824
• 摩尔折射率: 110.3619 cm^3
• 极化性: 41.075466 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.13
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6