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

• ChemBase编号: 644086
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CCC(N2CCCC2)CC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-5-18-14-20(29-25-18)16-24-22(28)17-6-7-21(23-15-17)27-12-8-19(9-13-27)26-10-3-4-11-26/h6-7,14-15,19H,2-5,8-13,16H2,1H3,(H,24,28)
• InChIKey: MTXWNAHIOAYZFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2732315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2351829
• LogD (pH = 7.4): -0.104027525
• Log P: 2.250489
• 摩尔折射率: 115.3619 cm^3
• 极化性: 42.913704 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.58
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5