1-(5-methylpyridine-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 358148
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(c1cc(cnc1)C)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-16-12-19(15-22-14-16)21(25)24-10-8-23(9-11-24)20-7-6-17-4-2-3-5-18(17)13-20/h2-5,12,14-15,20H,6-11,13H2,1H3
• InChIKey: SVZXTKVBDZUIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylpyridine-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(5-methylpyridine-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(5-methyl-3-pyridinyl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90272003
• LogD (pH = 7.4): 2.575802
• Log P: 2.9714653
• 摩尔折射率: 100.8126 cm^3
• 极化性: 38.274998 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2