(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 840388
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-22-12-14-24(15-13-22)19-8-11-25(16-20(19)26)21(27)17-4-6-18(7-5-17)23-9-2-3-10-23/h4-7,19-20,26H,2-3,8-16H2,1H3/t19-,20-/m1/s1
• InChIKey: BXYRLSNPZOWRSK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[4-(1-pyrrolidinyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7767729
• LogD (pH = 7.4): -7.866522E-4
• Log P: 0.9687106
• 摩尔折射率: 109.4977 cm^3
• 极化性: 41.565952 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.24
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 3