(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 484135
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(Cl)cc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C17H21ClN4O2/c18-12-1-3-14(4-2-12)24-15-5-7-22(8-6-15)17(23)16(19)9-13-10-20-11-21-13/h1-4,10-11,15-16H,5-9,19H2,(H,20,21)/t16-/m0/s1
• InChIKey: DZNVGMFATRBCMC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-[4-(4-chlorophenoxy)-1-piperidinyl]-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7997447
• LogD (pH = 7.4): 0.30788428
• Log P: 0.8856339
• 摩尔折射率: 91.8979 cm^3
• 极化性: 36.032932 Å^3
• 极化表面积: 84.24 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.21
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5