[1-(2-fluoro-5-methylbenzoyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 567430
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)C(c1ccccn1)O)F
• InChI: InChI=1S/C19H21FN2O2/c1-13-5-6-16(20)15(12-13)19(24)22-10-7-14(8-11-22)18(23)17-4-2-3-9-21-17/h2-6,9,12,14,18,23H,7-8,10-11H2,1H3
• InChIKey: VCEWAMAXZJCMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-fluoro-5-methylbenzoyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(2-fluoro-5-methylbenzoyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: [1-(2-fluoro-5-methylbenzoyl)-4-piperidinyl](2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4568865
• LogD (pH = 7.4): 2.50559
• Log P: 2.5062509
• 摩尔折射率: 90.4085 cm^3
• 极化性: 34.226078 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.2
• LOG S: -4.24
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3