(3R,5R)-1-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 652040
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCCC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCCC1
• InChI: InChI=1S/C23H35N3O/c27-23(26-13-6-7-14-26)22-16-21(17-24-11-4-5-12-24)18-25(19-22)15-10-20-8-2-1-3-9-20/h1-3,8-9,21-22H,4-7,10-19H2/t21-,22-/m1/s1
• InChIKey: OYOZMJMHWHRYKX-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3R,5R)-1-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3R,5R)-1-(2-phenylethyl)-3-(1-pyrrolidinylcarbonyl)-5-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3011591
• LogD (pH = 7.4): -0.7511656
• Log P: 2.562924
• 摩尔折射率: 112.3095 cm^3
• 极化性: 43.654015 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6