[(3R,4R)-1-[(3-chlorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 674360
• 分子式: C18H27ClN2O
• 平均质量: 322.87278
• 单一同位素质量: 322.18119117
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN2O/c19-18-6-4-5-15(9-18)10-21-12-16(17(13-21)14-22)11-20-7-2-1-3-8-20/h4-6,9,16-17,22H,1-3,7-8,10-14H2/t16-,17-/m1/s1
• InChIKey: KGVNZRVPEHCZER-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4870915
• LogD (pH = 7.4): -0.22453606
• Log P: 2.4232993
• 摩尔折射率: 93.4183 cm^3
• 极化性: 36.50108 Å^3
• 极化表面积: 26.71 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: 2.57
• LOG S: -2.74
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5