N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide

• ChemBase编号: 569708
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1CC(OCCC)CCC1)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-14-25-17-8-7-13-23(15-17)20(24)21-18-9-6-10-19(16(18)2)22-11-4-5-12-22/h4-6,9-12,17H,3,7-8,13-15H2,1-2H3,(H,21,24)
• InChIKey: NXUZYDKJXHHCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
• 别名: N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.426784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0976224
• LogD (pH = 7.4): 4.097622
• Log P: 4.0976224
• 摩尔折射率: 111.712 cm^3
• 极化性: 38.945366 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.56
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5