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

• ChemBase编号: 333169
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(CC(C(=O)NCC(=O)NC)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CNC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N4O2/c1-24-22(28)15-25-23(29)19-7-4-10-27(16-19)20-8-11-26(12-9-20)21-13-17-5-2-3-6-18(17)14-21/h2-3,5-6,19-21H,4,7-16H2,1H3,(H,24,28)(H,25,29)
• InChIKey: VXXRPNQHWVYFNI-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-methylacetamide
• IUPAC传统名: 2-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)-N-methylacetamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-[2-(methylamino)-2-oxoethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.105413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7559566
• LogD (pH = 7.4): -2.329289
• Log P: 0.87023383
• 摩尔折射率: 115.5369 cm^3
• 极化性: 44.762184 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.96
• LOG S: -3.78
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5