2-[1-(cyclopropylmethyl)-4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 633354
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H28FN3O/c1-22-19(11-16-10-17(21)4-5-20(16)22)14-23-7-8-24(12-15-2-3-15)18(13-23)6-9-25/h4-5,10-11,15,18,25H,2-3,6-9,12-14H2,1H3
• InChIKey: HCBLPAARALVTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-[(5-fluoro-1-methylindol-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclopropylmethyl)-4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80811447
• LogD (pH = 7.4): 0.81693363
• Log P: 2.3571053
• 摩尔折射率: 99.4978 cm^3
• 极化性: 39.41395 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 1.76
• LOG S: -2.21
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6