1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-phenylprop-2-yn-1-one

• ChemBase编号: 363500
• 分子式: C29H31N3O
• 平均质量: 437.57594
• 单一同位素质量: 437.24671263
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C#Cc1ccccc1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C29H31N3O/c1-31(23-26-14-18-30-19-15-26)28(22-25-10-6-3-7-11-25)27-16-20-32(21-17-27)29(33)13-12-24-8-4-2-5-9-24/h2-11,14-15,18-19,27-28H,16-17,20-23H2,1H3
• InChIKey: RFNRADOPMJQMII-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)-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-phenylprop-2-yn-1-one
• 别名: N-methyl-2-phenyl-1-[1-(3-phenyl-2-propynoyl)-4-piperidinyl]-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): 1.4443032
• LogD (pH = 7.4): 2.6334212
• Log P: 4.859722
• 摩尔折射率: 131.8265 cm^3
• 极化性: 51.586563 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8