2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 317922
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: c1(CC(=O)N2CC(COc3ccc(CN(Cc4nonc4C)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1c(C)onc1C
• InChI: InChI=1S/C25H33N5O4/c1-17-23(19(3)33-26-17)12-25(31)30-11-5-6-21(14-30)16-32-22-9-7-20(8-10-22)13-29(4)15-24-18(2)27-34-28-24/h7-10,21H,5-6,11-16H2,1-4H3
• InChIKey: UDJSMYCAFRJUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}ethanone
• 别名: 1-[4-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methoxy)phenyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5084371
• LogD (pH = 7.4): 1.5147697
• Log P: 1.5688064
• 摩尔折射率: 130.463 cm^3
• 极化性: 48.869522 Å^3
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.97
• LOG S: -3.3
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 9