1-[4-(3-chlorophenoxy)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 361365
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n1(nccc1CCC(=O)N1CCC(Oc2cc(Cl)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)OC1CCN(CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C18H22ClN3O2/c1-21-15(7-10-20-21)5-6-18(23)22-11-8-16(9-12-22)24-17-4-2-3-14(19)13-17/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3
• InChIKey: VXMYAFBLWABTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chlorophenoxy)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-chlorophenoxy)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 4-(3-chlorophenoxy)-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1440625
• LogD (pH = 7.4): 2.1441803
• Log P: 2.144182
• 摩尔折射率: 105.3061 cm^3
• 极化性: 36.26367 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5