2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 777101
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21F2N3O/c21-16-11-18(22)19(23-12-16)20(26)24-9-6-17(7-10-24)25-8-5-14-3-1-2-4-15(14)13-25/h1-4,11-12,17H,5-10,13H2
• InChIKey: LJGVACSJOZBGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-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): -0.5831904
• LogD (pH = 7.4): 1.0854179
• Log P: 2.5159879
• 摩尔折射率: 96.207 cm^3
• 极化性: 35.93957 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2