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

• ChemBase编号: 403647
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H35N3O/c1-19-6-2-3-7-21(19)18-24-14-10-22(11-15-24)25-16-8-20(9-17-25)23(27)26-12-4-5-13-26/h2-3,6-7,20,22H,4-5,8-18H2,1H3
• InChIKey: SHISYYUGNHKWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(2-methylbenzyl)-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): -2.7241225
• LogD (pH = 7.4): -0.19226705
• Log P: 2.5741878
• 摩尔折射率: 112.6315 cm^3
• 极化性: 43.651134 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: 1.69
• LOG S: -2.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4