1-[(3-methylpyridin-2-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazine

• ChemBase编号: 750899
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H27N3O/c1-17-5-4-10-23-21(17)16-24-11-13-25(14-12-24)22(26)20-9-8-18-6-2-3-7-19(18)15-20/h2-7,10,20H,8-9,11-16H2,1H3
• InChIKey: OOENWGGGLDYSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7141323
• LogD (pH = 7.4): 3.2248123
• Log P: 3.2374675
• 摩尔折射率: 104.4205 cm^3
• 极化性: 40.492188 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3