3-[4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]prop-2-yn-1-ol

• ChemBase编号: 611994
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(C2CCN(Cc3ccc(C#CCO)cc3)CC2)C)CCN(CC1)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C22H33N3O/c1-19(25-15-13-23(2)14-16-25)22-9-11-24(12-10-22)18-21-7-5-20(6-8-21)4-3-17-26/h5-8,19,22,26H,9-18H2,1-2H3
• InChIKey: BUIBHWKSHPQFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]prop-2-yn-1-ol
• IUPAC传统名: 3-[4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]prop-2-yn-1-ol
• 别名: 3-[4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.118007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9288523
• LogD (pH = 7.4): -0.99274564
• Log P: 2.3722384
• 摩尔折射率: 107.7865 cm^3
• 极化性: 42.456516 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: 2.14
• LOG S: -2.61
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6