1-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 493376
• 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)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H29N3O3/c1-26-17-6-4-5-16(13-17)18-7-2-3-10-23(18)19(24)14-22-11-8-15(9-12-22)20(21)25/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H2,21,25)
• InChIKey: CBGIWFOZABTRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-{2-[2-(3-methoxyphenyl)-1-piperidinyl]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.054762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1038648
• LogD (pH = 7.4): 0.593595
• Log P: 1.0516654
• 摩尔折射率: 100.7804 cm^3
• 极化性: 39.27175 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: 1.55
• LOG S: -3.15
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5