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

• ChemBase编号: 336053
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H34FN3O/c23-21-6-2-3-7-22(21)25-12-8-20(9-13-25)26-15-18(19(16-26)17-27)14-24-10-4-1-5-11-24/h2-3,6-7,18-20,27H,1,4-5,8-17H2/t18-,19-/m1/s1
• InChIKey: OJTBWBMFVITGRR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(piperidin-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): -3.7091088
• LogD (pH = 7.4): -1.220421
• Log P: 2.1554098
• 摩尔折射率: 110.1669 cm^3
• 极化性: 42.07021 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.59
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5