2-[4-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 593518
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(CN(CC2CC2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)CC1CC1
• InChI: InChI=1S/C18H28N2O2/c1-22-18-4-2-3-16(11-18)13-20-9-8-19(12-15-5-6-15)14-17(20)7-10-21/h2-4,11,15,17,21H,5-10,12-14H2,1H3
• InChIKey: YFYGYVJHRBOCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(cyclopropylmethyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.303785
• LogD (pH = 7.4): 0.35468686
• Log P: 1.8142929
• 摩尔折射率: 89.8839 cm^3
• 极化性: 35.320793 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -0.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6