1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 647352
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C26H34N4O/c31-26(28-19-20-4-3-11-27-18-20)21-7-12-29(13-8-21)24-9-14-30(15-10-24)25-16-22-5-1-2-6-23(22)17-25/h1-6,11,18,21,24-25H,7-10,12-17,19H2,(H,28,31)
• InChIKey: BMNTYELERDRIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2481189
• LogD (pH = 7.4): -0.6414005
• Log P: 2.3264103
• 摩尔折射率: 125.3431 cm^3
• 极化性: 48.58125 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5