1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 398645
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(C(=O)N2CCC(CC2)Oc2cnccc2)C)Cc2c(CC1)cccc2
• Canonical SMILES: CC(C(=O)N1CCC(CC1)Oc1cccnc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-17(25-12-8-18-5-2-3-6-19(18)16-25)22(26)24-13-9-20(10-14-24)27-21-7-4-11-23-15-21/h2-7,11,15,17,20H,8-10,12-14,16H2,1H3
• InChIKey: YQMIATWGBFSFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]propan-1-one
• 别名: 2-{1-methyl-2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-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): -0.0568465
• LogD (pH = 7.4): 1.6768392
• Log P: 2.076227
• 摩尔折射率: 105.9317 cm^3
• 极化性: 41.156822 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4