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

• ChemBase编号: 761606
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)Oc1ccc(cc1)OC)N
• InChI: InChI=1S/C17H26N2O3S/c1-21-13-3-5-14(6-4-13)22-15-7-10-19(11-8-15)17(20)16(18)9-12-23-2/h3-6,15-16H,7-12,18H2,1-2H3/t16-/m0/s1
• InChIKey: GQPUOXOTYOBHSJ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4582131
• LogD (pH = 7.4): 0.16259286
• Log P: 1.2076665
• 摩尔折射率: 93.649 cm^3
• 极化性: 37.0051 Å^3
• 极化表面积: 64.79 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: 2.54
• LOG S: -3.84
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7