3-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 617033
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C[n+]1noc(c1)[O-])C
• InChI: InChI=1S/C19H25ClN4O3/c1-22(18(25)13-24-14-19(26)27-21-24)11-16-3-2-9-23(12-16)10-8-15-4-6-17(20)7-5-15/h4-7,14,16H,2-3,8-13H2,1H3
• InChIKey: CIUYEERQGNLZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.0497123
• LogD (pH = 7.4): -1.0567133
• Log P: -1.0496231
• 摩尔折射率: 135.6393 cm^3
• 极化性: 39.731354 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: -2.7522233
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.11
• LOG S: -3.87
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6