(2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 681866
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C18H24N4OS/c1-13-3-2-4-16(9-13)24-15-5-7-22(8-6-15)18(23)17(19)10-14-11-20-12-21-14/h2-4,9,11-12,15,17H,5-8,10,19H2,1H3,(H,20,21)/t17-/m0/s1
• InChIKey: YLKACNWAFPQMQT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• 别名: ((1S)-1-(1H-imidazol-4-ylmethyl)-2-{4-[(3-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)amine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3120359
• LogD (pH = 7.4): 0.79559314
• Log P: 1.373343
• 摩尔折射率: 98.5284 cm^3
• 极化性: 38.282936 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.48
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5