(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 693257
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCC(CC1)Oc1cccc(c1)C)N
• InChI: InChI=1S/C21H26N2O3/c1-15-3-2-4-19(13-15)26-18-9-11-23(12-10-18)21(25)20(22)14-16-5-7-17(24)8-6-16/h2-8,13,18,20,24H,9-12,14,22H2,1H3/t20-/m0/s1
• InChIKey: HTSVDKUKSTTZEJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one
• 别名: 4-{(2S)-2-amino-3-[4-(3-methylphenoxy)-1-piperidinyl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.518394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17007393
• LogD (pH = 7.4): 1.8601104
• Log P: 2.4199924
• 摩尔折射率: 101.7382 cm^3
• 极化性: 39.705856 Å^3
• 极化表面积: 75.79 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: 3.14
• LOG S: -3.89
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5