(3R,4R)-3,4-dimethyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 348947
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)C1CCN(CC1)c1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H26N2O/c1-14-12-19(13-17(14,2)20)16-8-10-18(11-9-16)15-6-4-3-5-7-15/h3-7,14,16,20H,8-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: JDQAYOHHNOMJDV-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-(1-phenyl-4-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.389257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3485396
• LogD (pH = 7.4): -0.51077074
• Log P: 2.1260958
• 摩尔折射率: 83.8512 cm^3
• 极化性: 32.428978 Å^3
• 极化表面积: 26.71 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: 2.38
• LOG S: -2.23
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2