N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 783995
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(occ1CN(C1CN(CCc2ccccc2)CCC1)C)c1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-26(17-22-19-28-24(25-22)21-11-6-3-7-12-21)23-13-8-15-27(18-23)16-14-20-9-4-2-5-10-20/h2-7,9-12,19,23H,8,13-18H2,1H3
• InChIKey: UGCLZLXIFQFSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-(2-phenylethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1391556
• LogD (pH = 7.4): 2.712023
• Log P: 4.4601197
• 摩尔折射率: 124.4874 cm^3
• 极化性: 45.059483 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.38
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7