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

• ChemBase编号: 674354
• 分子式: C17H20ClFN4
• 平均质量: 334.8189032
• 单一同位素质量: 334.13605256
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2ncc(cc2F)Cl)CCC1
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H20ClFN4/c18-14-8-15(19)17(21-9-14)22-6-1-2-13(11-22)16-20-5-7-23(16)10-12-3-4-12/h5,7-9,12-13H,1-4,6,10-11H2
• InChIKey: MGIUNNYQFINIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 5-chloro-2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 5-chloro-2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-fluoropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.711308
• LogD (pH = 7.4): 3.5277321
• Log P: 3.6392791
• 摩尔折射率: 89.5408 cm^3
• 极化性: 33.51607 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: 2.8
• LOG S: -4.03
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4