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

• ChemBase编号: 576827
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-25-17-7-3-2-5-15(17)16-6-4-10-22(16)18(23)13-21-11-8-14(9-12-21)19(20)24/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H2,20,24)
• InChIKey: GTNUIPSMBSXGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.02755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5171282
• LogD (pH = 7.4): 0.17020778
• Log P: 0.60709673
• 摩尔折射率: 96.1794 cm^3
• 极化性: 37.43274 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: 0.99
• LOG S: -2.56
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5