3-(4-chloro-1H-pyrazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 494270
• 分子式: C18H29ClN4O3
• 平均质量: 384.90086
• 单一同位素质量: 384.19281849
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H29ClN4O3/c1-17(2)13-22(16(24)3-5-23-12-15(19)11-20-23)6-4-18(17,25)14-21-7-9-26-10-8-21/h11-12,25H,3-10,13-14H2,1-2H3
• InChIKey: ARJSWCDQHXPTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.92816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8728637
• LogD (pH = 7.4): -0.14939871
• Log P: 0.37420362
• 摩尔折射率: 111.6326 cm^3
• 极化性: 39.30792 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: 1.48
• LOG S: -3.27
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5