2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 730791
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)C1CCN(CC1)CCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCN(CC1)CCC
• InChI: InChI=1S/C23H39N3O2/c1-4-10-24-11-7-21(8-12-24)26-14-13-25(22(18-26)9-15-27)17-20-5-6-23(28-3)19(2)16-20/h5-6,16,21-22,27H,4,7-15,17-18H2,1-3H3
• InChIKey: IPFMAMAKPUOSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(1-propyl-4-piperidinyl)-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): -3.4102683
• LogD (pH = 7.4): -0.5018079
• Log P: 2.4532735
• 摩尔折射率: 117.7068 cm^3
• 极化性: 45.98977 Å^3
• 极化表面积: 39.18 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: 3.5
• LOG S: -1.46
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5