3-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 464777
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: N1(C(=O)CCC2CN(Cc3cc4c(cc3)cccc4)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H34N4O/c33-28(32-18-16-31(17-19-32)27-9-3-4-14-29-27)13-11-23-6-5-15-30(21-23)22-24-10-12-25-7-1-2-8-26(25)20-24/h1-4,7-10,12,14,20,23H,5-6,11,13,15-19,21-22H2
• InChIKey: YZWSUFGYALWLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2-naphthylmethyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26720434
• LogD (pH = 7.4): 2.549022
• Log P: 4.443788
• 摩尔折射率: 134.8527 cm^3
• 极化性: 52.946445 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -5.37
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6