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

• ChemBase编号: 782420
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1c(onc1C)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1noc(n1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H34N4O2/c1-18-6-3-4-7-21(18)15-26-11-9-20(10-12-26)14-27(16-22-8-5-13-28-22)17-23-24-19(2)25-29-23/h3-4,6-7,20,22H,5,8-17H2,1-2H3
• InChIKey: XDIVFZHWJAZULH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6924764
• LogD (pH = 7.4): 1.1537893
• Log P: 3.4088166
• 摩尔折射率: 117.3458 cm^3
• 极化性: 44.780743 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.4
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8