methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 781464
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: n1c(noc1CN(CC1CN(CCc2c(C)cccc2)CCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C25H32N4O/c1-20-9-6-7-11-22(20)14-16-29-15-8-10-21(18-29)17-28(2)19-24-26-25(27-30-24)23-12-4-3-5-13-23/h3-7,9,11-13,21H,8,10,14-19H2,1-2H3
• InChIKey: KZJHKCPGILMPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7922379
• LogD (pH = 7.4): 2.8784645
• Log P: 5.2550554
• 摩尔折射率: 134.534 cm^3
• 极化性: 47.773792 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.67
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8