(3S,4S)-1-[4-(piperidin-1-ylmethyl)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 712118
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)25-19-14-22(13-18(19)23)20(24)17-8-6-16(7-9-17)12-21-10-4-3-5-11-21/h6-9,15,18-19,23H,3-5,10-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: RBBOUCLULVKUBS-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(piperidin-1-ylmethyl)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-[4-(1-piperidinylmethyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.770336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1243883
• LogD (pH = 7.4): 0.49434698
• Log P: 2.0473158
• 摩尔折射率: 99.4891 cm^3
• 极化性: 38.475803 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5