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

• ChemBase编号: 831093
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H35N3O/c30-26(29-13-5-6-14-29)25-16-22(18-27-11-3-4-12-27)19-28(20-25)17-21-9-10-23-7-1-2-8-24(23)15-21/h1-2,7-10,15,22,25H,3-6,11-14,16-20H2/t22-,25-/m1/s1
• InChIKey: WYKRONCHOQKCFV-RCZVLFRGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-(naphthalen-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3R,5R)-1-(naphthalen-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3R,5R)-1-(2-naphthylmethyl)-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): -2.5437148
• LogD (pH = 7.4): 0.054276917
• Log P: 3.2637393
• 摩尔折射率: 124.0047 cm^3
• 极化性: 49.447426 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.84
• LOG S: -2.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5