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

• ChemBase编号: 338433
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(CC(C(=O)NCCCN(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CN(CCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H40N4O/c1-27(2)13-6-12-26-25(30)22-9-5-14-29(19-22)23-10-15-28(16-11-23)24-17-20-7-3-4-8-21(20)18-24/h3-4,7-8,22-24H,5-6,9-19H2,1-2H3,(H,26,30)
• InChIKey: ZFRMVPCKSCDCSG-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-[3-(dimethylamino)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[3-(dimethylamino)propyl]piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-[3-(dimethylamino)propyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.028408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.8856125
• LogD (pH = 7.4): -3.014219
• Log P: 2.0541213
• 摩尔折射率: 125.6179 cm^3
• 极化性: 48.786163 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.62
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7