1-(5-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 624261
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(cn(c(c1)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)C)C(=O)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C21H36N4O2/c1-17(27)19-13-20(23(3)14-19)16-24-7-6-21(18(15-24)5-4-12-26)25-10-8-22(2)9-11-25/h13-14,18,21,26H,4-12,15-16H2,1-3H3/t18-,21+/m1/s1
• InChIKey: KGESZCOSMFEESJ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.844122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.315556
• LogD (pH = 7.4): -1.0236739
• Log P: 0.5015594
• 摩尔折射率: 111.5848 cm^3
• 极化性: 43.057842 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -0.42
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 7