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

• ChemBase编号: 613640
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: N1(C(=O)CCn2ncc(c2)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)CCn1ncc(c1)C
• InChI: InChI=1S/C20H35N5O2/c1-17-14-21-25(15-17)8-6-20(27)24-7-5-19(18(16-24)4-3-13-26)23-11-9-22(2)10-12-23/h14-15,18-19,26H,3-13,16H2,1-2H3/t18-,19+/m1/s1
• InChIKey: DABLYXHUTSUMFP-MOPGFXCFSA-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-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[3-(4-methyl-1H-pyrazol-1-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): -3.0754185
• LogD (pH = 7.4): -1.4384482
• Log P: 0.075640805
• 摩尔折射率: 119.4505 cm^3
• 极化性: 41.79196 Å^3
• 极化表面积: 64.84 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: -0.34
• LOG S: -2.97
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7