methyl 3-(4-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 587581
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O3/c1-25-19(24)7-10-23-14-15(12-21-23)13-22-8-5-17(6-9-22)26-18-4-2-3-16(20)11-18/h2-4,11-12,14,17H,5-10,13H2,1H3
• InChIKey: KQWLNXKSLGNWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[4-(3-fluorophenoxy)-1-piperidinyl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17747647
• LogD (pH = 7.4): 1.5262058
• Log P: 1.9983059
• 摩尔折射率: 107.2578 cm^3
• 极化性: 37.074245 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.76
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8