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

• ChemBase编号: 384495
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(CC(C(=O)NCCNC(=O)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H36N4O2/c1-18(29)25-10-11-26-24(30)21-7-4-12-28(17-21)22-8-13-27(14-9-22)23-15-19-5-2-3-6-20(19)16-23/h2-3,5-6,21-23H,4,7-17H2,1H3,(H,25,29)(H,26,30)
• InChIKey: DRHJLCHJHJYBJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6185017
• LogD (pH = 7.4): -2.1783068
• Log P: 0.99737984
• 摩尔折射率: 120.127 cm^3
• 极化性: 46.6043 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.49
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6