3-({1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}oxy)benzoic acid

• ChemBase编号: 381816
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N12[C@@H]([C@H](CN3CCC(Oc4cc(C(=O)O)ccc4)CC3)CCC1)CCCC2
• Canonical SMILES: OC(=O)c1cccc(c1)OC1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N2O3/c25-22(26)17-5-3-7-20(15-17)27-19-9-13-23(14-10-19)16-18-6-4-12-24-11-2-1-8-21(18)24/h3,5,7,15,18-19,21H,1-2,4,6,8-14,16H2,(H,25,26)/t18-,21+/m0/s1
• InChIKey: RYFGDOOPXGHTNY-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}oxy)benzoic acid
• IUPAC传统名: 3-({1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}oxy)benzoic acid
• 别名: 3-({1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-piperidinyl}oxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7461247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.81813
• LogD (pH = 7.4): -0.16310619
• Log P: 0.15752898
• 摩尔折射率: 107.211 cm^3
• 极化性: 41.81719 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5