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

• ChemBase编号: 848915
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(SC)ccc2)O)CCN(CC1)C
• Canonical SMILES: CSc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C18H29N3OS/c1-19-8-10-21(11-9-19)17-6-7-20(14-18(17)22)13-15-4-3-5-16(12-15)23-2/h3-5,12,17-18,22H,6-11,13-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: CULDQKWGXKNELC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[3-(methylthio)benzyl]-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): -3.1908903
• LogD (pH = 7.4): 0.1190268
• Log P: 1.7264907
• 摩尔折射率: 99.9579 cm^3
• 极化性: 39.223804 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.02
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3