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

• ChemBase编号: 486416
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: n1n(cc(/C=C/C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)c1)C
• Canonical SMILES: CN(CCCN(C(=O)/C=C/c1cnn(c1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H39N5O/c1-29(2)13-6-14-32(27(33)10-9-23-19-28-30(3)20-23)21-22-11-15-31(16-12-22)26-17-24-7-4-5-8-25(24)18-26/h4-5,7-10,19-20,22,26H,6,11-18,21H2,1-3H3/b10-9+
• InChIKey: RWKLVMOKNWEYTQ-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
• 别名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-(1-methyl-1H-pyrazol-4-yl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.831809
• LogD (pH = 7.4): -1.1342077
• Log P: 2.8831568
• 摩尔折射率: 149.0799 cm^3
• 极化性: 52.295017 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: 3.04
• LOG S: -3.96
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8