(4S)-3,3,4-trimethyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 466420
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H28N2O2/c1-18(2)14-21(13-10-19(18,3)23)17(22)15-6-8-16(9-7-15)20-11-4-5-12-20/h6-9,23H,4-5,10-14H2,1-3H3/t19-/m0/s1
• InChIKey: IZIYMGWBELOVNE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-(4-pyrrolidin-1-ylbenzoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3497984
• LogD (pH = 7.4): 2.35532
• Log P: 2.355391
• 摩尔折射率: 94.0212 cm^3
• 极化性: 35.556873 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2