1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 620454
• 分子式: C22H31N7O
• 平均质量: 409.52784
• 单一同位素质量: 409.25900865
• SMILES: n1nc([nH]n1)CNC(=O)C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCc1nnn[nH]1
• InChI: InChI=1S/C22H31N7O/c30-22(23-14-21-24-26-27-25-21)18-6-3-9-29(15-18)19-7-10-28(11-8-19)20-12-16-4-1-2-5-17(16)13-20/h1-2,4-5,18-20H,3,6-15H2,(H,23,30)(H,24,25,26,27)
• InChIKey: WMUKPSGTVBXYOG-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-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(1H-tetrazol-5-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 3.9926372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1474717
• LogD (pH = 7.4): -1.4375763
• Log P: -0.9678853
• 摩尔折射率: 118.9336 cm^3
• 极化性: 44.53263 Å^3
• 极化表面积: 90.04 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.44
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5