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

• ChemBase编号: 377319
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(C(=O)NCC(=O)OC)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N3O3/c1-29-22(27)15-24-23(28)19-7-4-10-26(16-19)20-8-11-25(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)
• InChIKey: KQGSPFPGHNRPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)acetate
• IUPAC传统名: methyl 2-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)acetate
• 别名: methyl N-{[1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidin-3-yl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 12.706325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0267916
• LogD (pH = 7.4): -1.6000681
• Log P: 1.5993944
• 摩尔折射率: 113.5871 cm^3
• 极化性: 44.318985 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5