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

• ChemBase编号: 348085
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCC(C(N(C)C)C)CC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-5-6-19-13-20(29-25-19)15-24-22(28)18-7-8-21(23-14-18)27-11-9-17(10-12-27)16(2)26(3)4/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3,(H,24,28)
• InChIKey: ZEHTXSYTOUYBOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8461051
• LogD (pH = 7.4): -0.061346997
• Log P: 2.7218673
• 摩尔折射率: 117.0577 cm^3
• 极化性: 43.638138 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: 2.91
• LOG S: -5.32
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5