1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 866165
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(CC(C(=O)NCCN(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CN(CCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H38N4O/c1-26(2)15-11-25-24(29)21-8-5-12-28(18-21)22-9-13-27(14-10-22)23-16-19-6-3-4-7-20(19)17-23/h3-4,6-7,21-23H,5,8-18H2,1-2H3,(H,25,29)
• InChIKey: MXTXUZPKGKTFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.948951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.5098624
• LogD (pH = 7.4): -2.3211727
• Log P: 1.9941616
• 摩尔折射率: 120.7525 cm^3
• 极化性: 46.94121 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.61
• LOG S: -4.33
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6