1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 484031
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H29N3O3/c1-15-4-2-3-5-18(15)26-17-8-12-23(13-9-17)19(24)14-22-10-6-16(7-11-22)20(21)25/h2-5,16-17H,6-14H2,1H3,(H2,21,25)
• InChIKey: RCAYKRVODDZGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.174114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4637246
• LogD (pH = 7.4): 0.24819265
• Log P: 0.74036294
• 摩尔折射率: 100.9178 cm^3
• 极化性: 39.20125 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5