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

• ChemBase编号: 331577
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C(=O)CCC2CN(Cc3cc4c(cc3)cccc4)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H33N3O/c1-25-13-15-27(16-14-25)24(28)11-9-20-5-4-12-26(18-20)19-21-8-10-22-6-2-3-7-23(22)17-21/h2-3,6-8,10,17,20H,4-5,9,11-16,18-19H2,1H3
• InChIKey: MYXZFMCCSGUWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.698668
• LogD (pH = 7.4): 1.1602324
• Log P: 3.175883
• 摩尔折射率: 116.1976 cm^3
• 极化性: 46.495594 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5