4-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 523547
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: [n+]1([O-])ccc(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)cc1
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)c1cc[n+](cc1)[O-])CC
• InChI: InChI=1S/C23H31N3O3/c1-3-25(23(27)21-10-14-26(28)15-11-21)18-20-7-5-12-24(17-20)13-9-19-6-4-8-22(16-19)29-2/h4,6,8,10-11,14-16,20H,3,5,7,9,12-13,17-18H2,1-2H3
• InChIKey: LEPCWRSWRXJMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)isonicotinamide 1-oxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.608414
• LogD (pH = 7.4): 0.03200165
• Log P: 1.5346435
• 摩尔折射率: 116.8349 cm^3
• 极化性: 43.969814 Å^3
• 极化表面积: 59.72 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.47
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 6