2-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)-N-methylacetamide

• ChemBase编号: 655616
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H36N4O2/c1-25-23(29)17-26(2)24(30)20-8-5-11-28(16-20)21-9-12-27(13-10-21)22-14-18-6-3-4-7-19(18)15-22/h3-4,6-7,20-22H,5,8-17H2,1-2H3,(H,25,29)
• InChIKey: KPLVAKFLOSURBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)-N-methylacetamide
• IUPAC传统名: 2-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)-N-methylacetamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.702316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5420384
• LogD (pH = 7.4): -2.1293185
• Log P: 1.0939099
• 摩尔折射率: 120.4336 cm^3
• 极化性: 46.6043 Å^3
• 极化表面积: 55.89 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: 1.63
• LOG S: -3.6
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5