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

• ChemBase编号: 849505
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O3/c1-16-4-3-5-19(12-16)26-18-6-9-22(10-7-18)14-17-13-21-23(15-17)11-8-20(24)25-2/h3-5,12-13,15,18H,6-11,14H2,1-2H3
• InChIKey: YKNFQRSIOGXYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[4-(3-methylphenoxy)-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): 0.11435315
• LogD (pH = 7.4): 1.8397369
• Log P: 2.3690252
• 摩尔折射率: 112.0826 cm^3
• 极化性: 39.147118 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: 2.62
• LOG S: -3.04
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8