2-[1-(cyclohexylmethyl)-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 571131
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H33N3O/c26-13-10-20-17-24(11-12-25(20)15-18-6-2-1-3-7-18)16-19-14-23-22-9-5-4-8-21(19)22/h4-5,8-9,14,18,20,23,26H,1-3,6-7,10-13,15-17H2
• InChIKey: KQLLRNKLXUIJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(1H-indol-3-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.645644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0020380386
• LogD (pH = 7.4): 1.2299414
• Log P: 3.4044323
• 摩尔折射率: 108.3102 cm^3
• 极化性: 43.594616 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.63
• LOG S: -2.65
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6