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

• ChemBase编号: 428549
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)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)N1CCCCC1
• InChI: InChI=1S/C22H34N4O2/c1-23-13-15-25(16-14-23)20-9-12-26(17-21(20)27)22(28)18-5-7-19(8-6-18)24-10-3-2-4-11-24/h5-8,20-21,27H,2-4,9-17H2,1H3/t20-,21-/m1/s1
• InChIKey: NUAKTYOPMVIZBT-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 114.0987 cm^3
• 极化性: 43.407433 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
• Acid pKa: 14.204259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3407681
• LogD (pH = 7.4): 0.4436709
• Log P: 1.4132793

Provided by Chembridge

• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.41