3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 656312
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H27N3O4/c1-25-15-4-6-16(7-5-15)26-17-8-11-21(12-9-17)18(23)14-3-2-10-22(13-14)19(20)24/h4-7,14,17H,2-3,8-13H2,1H3,(H2,20,24)
• InChIKey: SBVLREANKKNXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.803387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44748518
• LogD (pH = 7.4): 0.44748583
• Log P: 0.44748583
• 摩尔折射率: 97.2269 cm^3
• 极化性: 37.750103 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.42
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4