1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine

• ChemBase编号: 636487
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(onc1CN1CC(Nc2cc(c(cc2)OC)OC)CCC1)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H26N4O3/c1-24-16-8-7-14(10-17(16)25-2)20-15-4-3-9-23(11-15)12-18-21-19(26-22-18)13-5-6-13/h7-8,10,13,15,20H,3-6,9,11-12H2,1-2H3
• InChIKey: RFGHRZYAEOTVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• 别名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3,4-dimethoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7964404
• LogD (pH = 7.4): 2.4916866
• Log P: 2.514156
• 摩尔折射率: 100.9878 cm^3
• 极化性: 37.790916 Å^3
• 极化表面积: 72.65 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: 1
• Log P: 1.22
• LOG S: -1.85
• 极化表面积: 72.65 Å^2
• 可自由旋转的化学键: 7