4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-fluoropyridine

• ChemBase编号: 762990
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: n1(c(ncc1)C1CCN(c2c(F)cncc2)CC1)CC1CC1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H21FN4/c18-15-11-19-6-3-16(15)21-8-4-14(5-9-21)17-20-7-10-22(17)12-13-1-2-13/h3,6-7,10-11,13-14H,1-2,4-5,8-9,12H2
• InChIKey: JFXTYOJETDFVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-fluoropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65072113
• LogD (pH = 7.4): 2.1130326
• Log P: 2.2848694
• 摩尔折射率: 84.5765 cm^3
• 极化性: 31.597622 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.24
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4