3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 752548
• 分子式: C29H35N3O
• 平均质量: 441.6077
• 单一同位素质量: 441.27801276
• SMILES: N1(C(=O)CCC2CCN(Cc3c4c(ccc3)cccc4)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H35N3O/c33-29(32-21-19-31(20-22-32)27-10-2-1-3-11-27)14-13-24-15-17-30(18-16-24)23-26-9-6-8-25-7-4-5-12-28(25)26/h1-12,24H,13-23H2
• InChIKey: RUZPLTBPPCNTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(1-naphthylmethyl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.540113
• LogD (pH = 7.4): 2.5637589
• Log P: 4.9890494
• 摩尔折射率: 136.7731 cm^3
• 极化性: 53.88444 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.17
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6