2-[1-(3-methylbut-2-en-1-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 606893
• 分子式: C21H35N3OS
• 平均质量: 377.5871
• 单一同位素质量: 377.25008376
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCC2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C21H35N3OS/c1-18(2)7-11-24-13-12-23(15-19(24)8-14-25)17-21-6-5-20(26-21)16-22-9-3-4-10-22/h5-7,19,25H,3-4,8-17H2,1-2H3
• InChIKey: OMRAITAMCQWBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(3-methyl-2-buten-1-yl)-4-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6607096
• LogD (pH = 7.4): 0.65308845
• Log P: 2.945148
• 摩尔折射率: 113.3546 cm^3
• 极化性: 43.790928 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -1.14
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8