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

• ChemBase编号: 682640
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCOc1ccccc1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C29H35N3O2/c1-31(23-25-12-17-30-18-13-25)28(22-24-8-4-2-5-9-24)26-14-19-32(20-15-26)29(33)16-21-34-27-10-6-3-7-11-27/h2-13,17-18,26,28H,14-16,19-23H2,1H3
• InChIKey: NJCMGJAQFYYRQT-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-phenoxypropan-1-one
• IUPAC传统名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-phenoxypropan-1-one
• 别名: N-methyl-1-[1-(3-phenoxypropanoyl)-4-piperidinyl]-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8226699
• LogD (pH = 7.4): 2.0117877
• Log P: 4.238089
• 摩尔折射率: 136.6834 cm^3
• 极化性: 53.350147 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10