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

• ChemBase编号: 840194
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H29N3O4/c1-26-16-2-4-17(5-3-16)27-18-8-12-23(13-9-18)19(24)14-22-10-6-15(7-11-22)20(21)25/h2-5,15,18H,6-14H2,1H3,(H2,21,25)
• InChIKey: NEUULMFLUHFCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.174114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1348174
• LogD (pH = 7.4): -0.4229
• Log P: 0.06927027
• 摩尔折射率: 102.3398 cm^3
• 极化性: 39.96685 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.94
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6