(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 487276
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)[C@@H](Cc1ccc(Cl)cc1)N
• Canonical SMILES: N[C@@H](C(=O)N1CCC(CC1)N1CCC(CC1)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O2/c20-15-3-1-14(2-4-15)13-18(21)19(25)23-9-5-16(6-10-23)22-11-7-17(24)8-12-22/h1-4,16-18,24H,5-13,21H2/t18-/m1/s1
• InChIKey: ZHYCMPLFFKNHPN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1'-(4-chloro-D-phenylalanyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9517198
• LogD (pH = 7.4): -1.697569
• Log P: 0.66693497
• 摩尔折射率: 100.7121 cm^3
• 极化性: 39.556656 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4