1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 558355
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(CC2)Cc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H39N3O/c1-20(2)22-7-5-21(6-8-22)19-26-15-11-24(12-16-26)27-17-9-23(10-18-27)25(29)28-13-3-4-14-28/h5-8,20,23-24H,3-4,9-19H2,1-2H3
• InChIKey: SGVZLBGVCCVJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(4-isopropylbenzyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.766931
• LogD (pH = 7.4): 0.6882366
• Log P: 3.3057754
• 摩尔折射率: 121.7811 cm^3
• 极化性: 47.33961 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: 2.66
• LOG S: -3.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4