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

• ChemBase编号: 630188
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: C(=O)(Cn1nccc1)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)Cn1cccn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H37N5O/c1-27(2)12-6-13-29(25(31)20-30-14-5-11-26-30)19-21-9-15-28(16-10-21)24-17-22-7-3-4-8-23(22)18-24/h3-5,7-8,11,14,21,24H,6,9-10,12-13,15-20H2,1-2H3
• InChIKey: AMUQTCUVPJICNI-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]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.5167108
• LogD (pH = 7.4): -1.8190726
• Log P: 2.1982996
• 摩尔折射率: 138.1626 cm^3
• 极化性: 48.851868 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.74
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8