{6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-yl}methanol

• ChemBase编号: 718985
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c25-15-18-6-3-7-20(22-18)21(26)24-12-10-23(11-13-24)19-9-8-16-4-1-2-5-17(16)14-19/h1-7,19,25H,8-15H2
• InChIKey: BGISRJHXJWGLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-yl}methanol
• IUPAC传统名: {6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-yl}methanol
• 别名: (6-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.140629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1595163
• LogD (pH = 7.4): 1.7998258
• Log P: 2.1580164
• 摩尔折射率: 101.6931 cm^3
• 极化性: 38.963707 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.49
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3