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

• ChemBase编号: 757677
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(C(CN(Cc2c(C)cccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H37N3O/c1-18(2)24-11-8-21(9-12-24)25-14-13-23(17-22(25)10-15-26)16-20-7-5-4-6-19(20)3/h4-7,18,21-22,26H,8-17H2,1-3H3
• InChIKey: DTYQVTCVSUIALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methylphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.679768
• LogD (pH = 7.4): -0.6735824
• Log P: 2.5049975
• 摩尔折射率: 111.1384 cm^3
• 极化性: 43.493862 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -0.71
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5