{1-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol

• ChemBase编号: 589590
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)CO)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O2/c1-26-22-7-6-20(27-11-8-17(16-29)9-12-27)14-21(22)23(25-26)24(30)28-13-10-18-4-2-3-5-19(18)15-28/h2-5,17,20,29H,6-16H2,1H3
• InChIKey: VGYFIKJPGSDOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperidin-4-yl}methanol
• 别名: {1-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-piperidinyl}methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.48
• LOG S: -4.9
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.6821753
• LogD (pH = 7.4): 1.0742614
• Log P: 2.1663465
• 摩尔折射率: 130.8357 cm^3
• 极化性: 45.071205 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1