1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 365017
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H37N5O2/c1-16-17(2)22-26(18(16)3)15-21(28)25-8-7-20(19(14-25)6-5-13-27)24-11-9-23(4)10-12-24/h19-20,27H,5-15H2,1-4H3/t19-,20+/m1/s1
• InChIKey: LFCPYVACPTZZEA-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]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• 极化性: 43.473385 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9836245
• LogD (pH = 7.4): -1.3445557
• Log P: 0.16955955
• 摩尔折射率: 124.4923 cm^3

Provided by Chembridge

• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.4