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

• ChemBase编号: 715877
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(CC(C(=O)NCC(=O)N(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCC(=O)N(C)C
• InChI: InChI=1S/C24H36N4O2/c1-26(2)23(29)16-25-24(30)20-8-5-11-28(17-20)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,25,30)
• InChIKey: PYJAXSHSLSFCGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.143244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.532281
• LogD (pH = 7.4): -2.1056173
• 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: 2.02
• LOG S: -3.93
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5