1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 341938
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)oc2c(c1)cc(C1(CCN(Cc3c(nn(c3)C)C)CC1)O)cc2
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C29H32N4O3/c1-20-24(17-31(2)30-20)18-32-13-10-29(35,11-14-32)25-7-8-26-23(15-25)16-27(36-26)28(34)33-12-9-21-5-3-4-6-22(21)19-33/h3-8,15-17,35H,9-14,18-19H2,1-2H3
• InChIKey: VRAROUBPCZGHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-benzofuran-5-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-ol
• 别名: 4-[2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-benzofuran-5-yl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.040928163
• LogD (pH = 7.4): 1.7332473
• Log P: 2.5816529
• 摩尔折射率: 151.8347 cm^3
• 极化性: 54.316574 Å^3
• 极化表面积: 74.74 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: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.42
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 4