1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 360141
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H34N4O2S/c1-16-19(27-15-21-16)5-6-20(26)24-8-7-18(17(14-24)4-3-13-25)23-11-9-22(2)10-12-23/h15,17-18,25H,3-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: OZUCCBYWGPSUEX-MSOLQXFVSA-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-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]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): -2.7269871
• LogD (pH = 7.4): -1.0898091
• Log P: 0.42428264
• 摩尔折射率: 110.3685 cm^3
• 极化性: 42.758865 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: -0.15
• LOG S: -3.26
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7