1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 428862
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1c(onc1CC1CCN(C(=O)C(N2Cc3c(CC2)cccc3)C)CC1)C1CC1
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C23H30N4O2/c1-16(27-13-10-18-4-2-3-5-20(18)15-27)23(28)26-11-8-17(9-12-26)14-21-24-22(29-25-21)19-6-7-19/h2-5,16-17,19H,6-15H2,1H3
• InChIKey: FIYJUAPOQZGBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-(2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-1-methyl-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2609944
• LogD (pH = 7.4): 2.9316976
• Log P: 3.3301952
• 摩尔折射率: 113.5561 cm^3
• 极化性: 42.966003 Å^3
• 极化表面积: 62.47 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: 2.51
• LOG S: -4.22
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5