3-(3-chlorobenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase编号: 738408
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: C(=O)(C1CN(Cc2oc(cc2)COC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClNO3/c1-23-13-18-8-7-17(24-18)12-21-9-3-5-15(11-21)19(22)14-4-2-6-16(20)10-14/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3
• InChIKey: KUOYJJYMNHKRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• 别名: (3-chlorophenyl)(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.3436
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.291946
• LogD (pH = 7.4): 2.9587805
• Log P: 3.3579688
• 摩尔折射率: 95.286 cm^3
• 极化性: 36.767048 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.23
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5