4-(4-chlorophenyl)-1-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-ol

• ChemBase编号: 847162
• 分子式: C26H35ClN4O3
• 平均质量: 487.0341
• 单一同位素质量: 486.23976868
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCC(CC1)(c1ccc(cc1)Cl)O)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)(O)c1ccc(cc1)Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H35ClN4O3/c1-2-11-31-23-8-7-21(18-22(23)24(28-31)25(32)30-14-16-34-17-15-30)29-12-9-26(33,10-13-29)19-3-5-20(27)6-4-19/h3-6,21,33H,2,7-18H2,1H3
• InChIKey: DDWXZYGOGDMGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-[3-(4-morpholinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.9648285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11123328
• LogD (pH = 7.4): 1.8811831
• Log P: 2.8545005
• 摩尔折射率: 145.7496 cm^3
• 极化性: 51.334187 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -6.04
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3