1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 853439
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3cc(c(cc3)C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H37N3O/c1-19-5-6-21(17-20(19)2)18-25-13-9-23(10-14-25)26-15-7-22(8-16-26)24(28)27-11-3-4-12-27/h5-6,17,22-23H,3-4,7-16,18H2,1-2H3
• InChIKey: BTRZZQJTPOMLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(3,4-dimethylbenzyl)-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): -2.0658176
• LogD (pH = 7.4): 0.42144465
• Log P: 3.087609
• 摩尔折射率: 117.6727 cm^3
• 极化性: 45.41673 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4