N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]oxolane-2-carboxamide

• ChemBase编号: 838221
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)C1OCCC1
• Canonical SMILES: CN(CCCN(C(=O)C1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H39N3O2/c1-26(2)12-6-13-28(25(29)24-9-5-16-30-24)19-20-10-14-27(15-11-20)23-17-21-7-3-4-8-22(21)18-23/h3-4,7-8,20,23-24H,5-6,9-19H2,1-2H3
• InChIKey: SREYZCDDUMNULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]oxolane-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.950476
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1754007
• LogD (pH = 7.4): -1.4778737
• Log P: 2.5394971
• 摩尔折射率: 123.5 cm^3
• 极化性: 47.936855 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -1.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7