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

• ChemBase编号: 440800
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCn2nccc2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)CCn1cccn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H39N5O/c1-28(2)13-6-14-30(26(32)11-18-31-15-5-12-27-31)21-22-9-16-29(17-10-22)25-19-23-7-3-4-8-24(23)20-25/h3-5,7-8,12,15,22,25H,6,9-11,13-14,16-21H2,1-2H3
• InChIKey: DTJNCAJQSNHXED-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]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(pyrazol-1-yl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.279721
• LogD (pH = 7.4): -1.5820605
• Log P: 2.4353125
• 摩尔折射率: 142.862 cm^3
• 极化性: 50.696358 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.2
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9