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

• ChemBase编号: 348587
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H35N3O/c26-18-21-17-25(16-20(21)15-23-10-4-5-11-23)22-8-12-24(13-9-22)14-19-6-2-1-3-7-19/h1-3,6-7,20-22,26H,4-5,8-18H2/t20-,21-/m1/s1
• InChIKey: OHISPUVYTUFACP-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.396601
• LogD (pH = 7.4): -3.0192337
• Log P: 1.401492
• 摩尔折射率: 109.4636 cm^3
• 极化性: 42.835697 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.65
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6