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

• ChemBase编号: 524095
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-5-20-19(14-22-23-20)21(26)24-12-9-18(10-13-24)25-11-8-16-6-3-4-7-17(16)15-25/h3-4,6-7,14,18H,2,5,8-13,15H2,1H3,(H,22,23)
• InChIKey: MHULVBIZZJTOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.473728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4837311
• LogD (pH = 7.4): 1.1679556
• Log P: 2.6430647
• 摩尔折射率: 105.8099 cm^3
• 极化性: 39.734127 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4