4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidine

• ChemBase编号: 324514
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1c(onc1CC1CCN(Cc2cc3c(OC(C3)(C)C)cc2)CC1)C1CC1
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C22H29N3O2/c1-22(2)13-18-11-16(3-6-19(18)26-22)14-25-9-7-15(8-10-25)12-20-23-21(27-24-20)17-4-5-17/h3,6,11,15,17H,4-5,7-10,12-14H2,1-2H3
• InChIKey: WGUJNJBXPPSYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0497285
• LogD (pH = 7.4): 2.827396
• Log P: 3.9716098
• 摩尔折射率: 106.8822 cm^3
• 极化性: 40.586617 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.43
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5