[(3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 757488
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-17-20-16-25(15-19(20)14-23-10-4-5-11-23)21-8-12-24(13-9-21)22(27)18-6-2-1-3-7-18/h1-3,6-7,19-21,26H,4-5,8-17H2/t19-,20-/m1/s1
• InChIKey: JKAFUOQEPRQUFO-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(1-benzoylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.141468
• LogD (pH = 7.4): -2.6405382
• Log P: 0.7580877
• 摩尔折射率: 109.7927 cm^3
• 极化性: 42.270863 Å^3
• 极化表面积: 47.02 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: 0.86
• LOG S: -2.64
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5