[(2S)-1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 318211
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1[C@H](CO)CCC1)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O4/c24-14-17-4-2-10-23(17)21(26)16-3-1-5-19(13-16)27-18-8-11-22(12-9-18)20(25)15-6-7-15/h1,3,5,13,15,17-18,24H,2,4,6-12,14H2/t17-/m0/s1
• InChIKey: OEUSNVDXBMSWMJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-pyrrolidinyl]methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.57

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.093878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9225259
• LogD (pH = 7.4): 0.9225262
• Log P: 0.9225262
• 摩尔折射率: 102.018 cm^3
• 极化性: 39.283947 Å^3
• 极化表面积: 70.08 Å^2