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

• ChemBase编号: 335047
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O3/c1-24-13-15-25(16-14-24)20-9-12-26(17-21(20)27)22(28)23(10-3-4-11-23)18-5-7-19(29-2)8-6-18/h5-8,20-21,27H,3-4,9-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: QRIOLYNMHSDKBF-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9308428
• LogD (pH = 7.4): 0.84059906
• Log P: 1.8017753
• 摩尔折射率: 114.518 cm^3
• 极化性: 45.00212 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -1.12
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3