[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 437171
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16(2)26-20-8-6-17(7-9-20)21(25)23-13-18(19(14-23)15-24)12-22-10-4-3-5-11-22/h6-9,16,18-19,24H,3-5,10-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: XCPIALXRTDBVNK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-isopropoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-isopropoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5386914
• LogD (pH = 7.4): -0.11973759
• Log P: 1.791562
• 摩尔折射率: 104.5732 cm^3
• 极化性: 40.304306 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6