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

• ChemBase编号: 779987
• 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)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H39N3O2/c1-18(2)24-10-7-21(8-11-24)26-13-12-25(22(17-26)9-14-27)16-20-5-6-23(28-4)19(3)15-20/h5-6,15,18,21-22,27H,7-14,16-17H2,1-4H3
• InChIKey: CHMMNXLHWLVRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[4-(1-isopropylpiperidin-4-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1-isopropyl-4-piperidinyl)-1-(4-methoxy-3-methylbenzyl)-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): -3.5106325
• LogD (pH = 7.4): -0.57805914
• Log P: 2.3473263
• 摩尔折射率: 117.6016 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -1.41
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5