(3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 751480
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H29N3OS/c1-23(13-10-18-5-3-4-12-22-18)20-11-14-24(16-21(20)25)15-17-6-8-19(26-2)9-7-17/h3-9,12,20-21,25H,10-11,13-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: WLGCUCGSXNSSDI-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-[4-(methylthio)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3790675
• LogD (pH = 7.4): 0.8586577
• Log P: 2.7046566
• 摩尔折射率: 110.5407 cm^3
• 极化性: 43.369152 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.59
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6