1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 416840
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H34N4O2/c1-23-11-13-24(14-12-23)20-8-10-25(17-19(20)5-3-15-26)21(27)7-6-18-4-2-9-22-16-18/h2,4,9,16,19-20,26H,3,5-8,10-15,17H2,1H3/t19-,20+/m1/s1
• InChIKey: CFRFNJLAIIZKMH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9588401
• LogD (pH = 7.4): -1.2314018
• Log P: 0.28400785
• 摩尔折射率: 108.4736 cm^3
• 极化性: 42.31636 Å^3
• 极化表面积: 59.91 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: -0.33
• LOG S: -1.66
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7