2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 517391
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C24H32N4O2/c1-17-5-4-6-19(25-17)14-28-11-10-27(15-20(28)9-12-29)16-24-18(2)22-13-21(30-3)7-8-23(22)26-24/h4-8,13,20,26,29H,9-12,14-16H2,1-3H3
• InChIKey: PKWVCJOVOQWBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.890055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.052837953
• LogD (pH = 7.4): 1.7278051
• Log P: 2.285543
• 摩尔折射率: 120.4721 cm^3
• 极化性: 47.973907 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -2.82
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6