(3R,4R)-4-(4-methylpiperazin-1-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 314194
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(C#Cc3cncnc3)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C23H29N5O/c1-26-10-12-28(13-11-26)22-8-9-27(17-23(22)29)16-20-5-2-19(3-6-20)4-7-21-14-24-18-25-15-21/h2-3,5-6,14-15,18,22-23,29H,8-13,16-17H2,1H3/t22-,23-/m1/s1
• InChIKey: BMPFLMYEMZGSAT-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2232485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7666807
• LogD (pH = 7.4): -0.43738988
• Log P: 1.2958326
• 摩尔折射率: 111.6999 cm^3
• 极化性: 44.70575 Å^3
• 极化表面积: 55.73 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.14
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5