(2S)-2-amino-1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 573656
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)Oc1cccc(c1)C)N
• InChI: InChI=1S/C17H26N2O2S/c1-13-4-3-5-15(12-13)21-14-6-9-19(10-7-14)17(20)16(18)8-11-22-2/h3-5,12,14,16H,6-11,18H2,1-2H3/t16-/m0/s1
• InChIKey: FYEOKSYKWAVNPE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: (2S)-1-[4-(3-methylphenoxy)-1-piperidinyl]-4-(methylthio)-1-oxo-2-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7871205
• LogD (pH = 7.4): 0.8336855
• Log P: 1.8787591
• 摩尔折射率: 92.227 cm^3
• 极化性: 36.251133 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.15
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6