1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 449068
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O/c1-29-15-10-24(20-29)19-27(32)31-16-11-25(12-17-31)26(18-22-6-4-3-5-7-22)30(2)21-23-8-13-28-14-9-23/h3-10,13-15,20,25-26H,11-12,16-19,21H2,1-2H3
• InChIKey: YQPVRBYRNDHUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
• 别名: N-methyl-1-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20665361
• LogD (pH = 7.4): 1.3957714
• Log P: 3.6220727
• 摩尔折射率: 130.3993 cm^3
• 极化性: 50.29442 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8