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

• ChemBase编号: 683090
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H36N4O3/c1-16-19(17(2)23(3)22-16)6-7-21(27)25-9-8-20(18(15-25)5-4-12-26)24-10-13-28-14-11-24/h18,20,26H,4-15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: LLXMNYKFRAVZAW-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): -1.9741797
• LogD (pH = 7.4): -0.27082953
• Log P: 0.19485179
• 摩尔折射率: 122.2995 cm^3
• 极化性: 42.646008 Å^3
• 极化表面积: 70.83 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: 0.31
• LOG S: -3.64
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7