1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 608957
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H27N3O/c1-21-12-10-18(14-21)13-20(24)23-11-6-9-19(16-23)22(2)15-17-7-4-3-5-8-17/h3-5,7-8,10,12,14,19H,6,9,11,13,15-16H2,1-2H3
• InChIKey: FPYCFKXVXSDNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• 别名: N-benzyl-N-methyl-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.29103813
• LogD (pH = 7.4): 1.4011075
• Log P: 2.763646
• 摩尔折射率: 98.4796 cm^3
• 极化性: 37.9821 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -2.72
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5