2-[(3-{5-[(4-fluoropiperidin-1-yl)methyl]thiophen-2-yl}-1H-pyrazol-1-yl)methyl]-3-methylpyridine

• ChemBase编号: 818443
• 分子式: C20H23FN4S
• 平均质量: 370.4868232
• 单一同位素质量: 370.16274598
• SMILES: n1c(c2sc(cc2)CN2CCC(CC2)F)ccn1Cc1ncccc1C
• Canonical SMILES: FC1CCN(CC1)Cc1ccc(s1)c1ccn(n1)Cc1ncccc1C
• InChI: InChI=1S/C20H23FN4S/c1-15-3-2-9-22-19(15)14-25-12-8-18(23-25)20-5-4-17(26-20)13-24-10-6-16(21)7-11-24/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3
• InChIKey: UVWNOAMVCORIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{5-[(4-fluoropiperidin-1-yl)methyl]thiophen-2-yl}-1H-pyrazol-1-yl)methyl]-3-methylpyridine
• IUPAC传统名: 2-[(3-{5-[(4-fluoropiperidin-1-yl)methyl]thiophen-2-yl}pyrazol-1-yl)methyl]-3-methylpyridine
• 别名: 2-[(3-{5-[(4-fluoro-1-piperidinyl)methyl]-2-thienyl}-1H-pyrazol-1-yl)methyl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.529446
• LogD (pH = 7.4): 2.4231944
• Log P: 3.5960112
• 摩尔折射率: 113.9492 cm^3
• 极化性: 40.496372 Å^3
• 极化表面积: 33.95 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: 3.7
• LOG S: -2.75
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5