N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 646654
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)C1CCOCC1
• Canonical SMILES: CCN(C(=O)C1CCOCC1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H36N2O3/c1-3-25(23(26)21-10-14-28-15-11-21)18-20-7-5-12-24(17-20)13-9-19-6-4-8-22(16-19)27-2/h4,6,8,16,20-21H,3,5,7,9-15,17-18H2,1-2H3
• InChIKey: ORDBMASEFQBNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)oxane-4-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5680408
• LogD (pH = 7.4): 1.0693051
• Log P: 2.5793042
• 摩尔折射率: 113.7597 cm^3
• 极化性: 44.203194 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6