5-({3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 463996
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc(cc1)CN1CC(CCc2cc(OC)ccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H28N2O3/c1-22-21(24)20-11-10-19(26-20)15-23-12-4-6-17(14-23)9-8-16-5-3-7-18(13-16)25-2/h3,5,7,10-11,13,17H,4,6,8-9,12,14-15H2,1-2H3,(H,22,24)
• InChIKey: VKCLYHDYZWXHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34092063
• LogD (pH = 7.4): 2.1131823
• Log P: 3.0498157
• 摩尔折射率: 103.218 cm^3
• 极化性: 39.434658 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.39
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7