2-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 484004
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-14-12-18(21-20-14)19(24)22-10-7-17(8-11-22)23-9-6-15-4-2-3-5-16(15)13-23/h2-5,12,17H,6-11,13H2,1H3,(H,20,21)
• InChIKey: SUVOGTSBPXZZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 9.8974905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7465281
• LogD (pH = 7.4): -0.12326114
• Log P: 1.0939306
• 摩尔折射率: 96.4595 cm^3
• 极化性: 36.05126 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.14
• LOG S: -2.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2