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

• ChemBase编号: 317492
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H35N3O/c1-17(2)24-23(27)20-8-5-11-26(16-20)21-9-12-25(13-10-21)22-14-18-6-3-4-7-19(18)15-22/h3-4,6-7,17,20-22H,5,8-16H2,1-2H3,(H,24,27)
• InChIKey: VJJDEHSHJLZALZ-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-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-isopropylpiperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.873201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.838865
• LogD (pH = 7.4): -0.36681965
• Log P: 2.7489
• 摩尔折射率: 111.9008 cm^3
• 极化性: 43.572613 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.51
• LOG S: -3.49
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3