2-[4-(cyclopropylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 382925
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN(CC2CC2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)CC1CC1
• InChI: InChI=1S/C19H30N2O3/c1-23-18-9-16(10-19(11-18)24-2)13-21-7-6-20(12-15-3-4-15)14-17(21)5-8-22/h9-11,15,17,22H,3-8,12-14H2,1-2H3
• InChIKey: WNVXTUXCKWQQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(cyclopropylmethyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4280013
• LogD (pH = 7.4): 0.2494027
• Log P: 1.6566217
• 摩尔折射率: 96.3471 cm^3
• 极化性: 37.831253 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -0.83
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6