N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 410806
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C24H28N4O3/c1-18-15-21(31-26-18)17-27(2)24(29)22-8-3-4-9-23(22)30-20-10-13-28(14-11-20)16-19-7-5-6-12-25-19/h3-9,12,15,20H,10-11,13-14,16-17H2,1-2H3
• InChIKey: IYAXODDYYBYSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26082537
• LogD (pH = 7.4): 1.6914926
• Log P: 1.8690355
• 摩尔折射率: 119.3012 cm^3
• 极化性: 45.399918 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.82
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7