(3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 434397
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C(#Cc1ccccc1)c1c(CN2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-26-15-17-28(18-16-26)24-13-14-27(20-25(24)29)19-23-10-6-5-9-22(23)12-11-21-7-3-2-4-8-21/h2-10,24-25,29H,13-20H2,1H3/t24-,25-/m1/s1
• InChIKey: UTXQBVRCEDYZMQ-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[2-(phenylethynyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7821069
• LogD (pH = 7.4): 1.5488802
• Log P: 3.219343
• 摩尔折射率: 115.0356 cm^3
• 极化性: 46.537857 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.99
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5