3-[(3R,4S)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 795460
• 分子式: C18H29ClN4O3
• 平均质量: 384.90086
• 单一同位素质量: 384.19281849
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C18H29ClN4O3/c1-13-16(19)17(20-21(13)2)18(25)23-6-5-15(14(12-23)4-3-9-24)22-7-10-26-11-8-22/h14-15,24H,3-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: KHCCPIQAJSBBNS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-morpholin-4-ylpiperidin-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): -1.4275329
• LogD (pH = 7.4): 0.23561676
• Log P: 0.62864256
• 摩尔折射率: 113.4884 cm^3
• 极化性: 38.967693 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.97
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5