3-(3-methoxybenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase编号: 456140
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(C1CN(Cc2oc(cc2)C)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H23NO3/c1-14-8-9-18(23-14)13-20-10-4-6-16(12-20)19(21)15-5-3-7-17(11-15)22-2/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3
• InChIKey: VSYFKTMCNACXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-(3-methoxybenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: (3-methoxyphenyl){1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.3486
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64997727
• LogD (pH = 7.4): 2.3963025
• Log P: 3.0000365
• 摩尔折射率: 90.6495 cm^3
• 极化性: 34.80561 Å^3
• 极化表面积: 42.68 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: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -2.79
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4