1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 775072
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C21H35N3O2S/c1-22-11-13-23(14-12-22)20-9-10-24(17-18(20)5-3-15-25)21(26)8-2-6-19-7-4-16-27-19/h4,7,16,18,20,25H,2-3,5-6,8-15,17H2,1H3/t18-,20+/m1/s1
• InChIKey: SSSXWNUWDVHBRL-QUCCMNQESA-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]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(2-thienyl)butanoyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2918062
• LogD (pH = 7.4): 0.34504285
• Log P: 1.8591303
• 摩尔折射率: 112.2754 cm^3
• 极化性: 43.708427 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.13
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8