N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 459251
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CN2CCCCC2)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CN1CCCCC1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H39N3O2/c1-30-15-14-28(25(29)20-26-11-5-2-6-12-26)19-21-8-7-13-27(18-21)24-16-22-9-3-4-10-23(22)17-24/h3-4,9-10,21,24H,2,5-8,11-20H2,1H3
• InChIKey: QPNRIWUTQRHWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(piperidin-1-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7527304
• LogD (pH = 7.4): 0.23425408
• Log P: 2.7537065
• 摩尔折射率: 123.3915 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: 3.9
• LOG S: -2.37
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7