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

• ChemBase编号: 655919
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(Oc3ccc(Cl)cc3)ccc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C23H30ClN3O2/c1-25-11-13-27(14-12-25)22-9-10-26(17-23(22)28)16-18-3-2-4-21(15-18)29-20-7-5-19(24)6-8-20/h2-8,15,22-23,28H,9-14,16-17H2,1H3/t22-,23-/m1/s1
• InChIKey: XAZWMUBTHHCTPA-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.692605
• LogD (pH = 7.4): 1.6139435
• Log P: 3.2026055
• 摩尔折射率: 118.2446 cm^3
• 极化性: 46.508972 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -1.91
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5