2-[1-(cyclopropylmethyl)-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 849198
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H31N3O2/c1-14-4-5-15(2)20-19(14)16(3)21(23-20)22(27)25-10-9-24(12-17-6-7-17)18(13-25)8-11-26/h4-5,17-18,23,26H,6-13H2,1-3H3
• InChIKey: ROFVQKMGHWIRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclopropylmethyl)-4-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.189367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6364642
• LogD (pH = 7.4): 2.3609476
• Log P: 2.887587
• 摩尔折射率: 109.8374 cm^3
• 极化性: 42.776527 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.32
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5