2-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 641906
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2nocc2)CCC1
• Canonical SMILES: C1CN(Cc2ccon2)CC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O/c1-2-5-16-12-21(10-7-15(16)4-1)18-6-3-9-20(14-18)13-17-8-11-22-19-17/h1-2,4-5,8,11,18H,3,6-7,9-10,12-14H2
• InChIKey: XPSTUMLQOFCWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(3-isoxazolylmethyl)-3-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10961297
• LogD (pH = 7.4): 1.8412883
• Log P: 2.6092305
• 摩尔折射率: 88.673 cm^3
• 极化性: 33.995003 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.17
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3