4-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-fluoropyrimidin-4-yl)morpholine

• ChemBase编号: 510652
• 分子式: C20H27FN6O
• 平均质量: 386.4663832
• 单一同位素质量: 386.22303773
• SMILES: n1c(N2CCC(c3n(CC4CC4)ccn3)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H27FN6O/c21-17-13-23-20(24-19(17)25-9-11-28-12-10-25)26-6-3-16(4-7-26)18-22-5-8-27(18)14-15-1-2-15/h5,8,13,15-16H,1-4,6-7,9-12,14H2
• InChIKey: XFVHIBBZRWNBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-fluoropyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-5-fluoropyrimidin-4-yl)morpholine
• 别名: 4-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-fluoropyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6729606
• LogD (pH = 7.4): 2.6032007
• Log P: 2.7418184
• 摩尔折射率: 107.1603 cm^3
• 极化性: 39.23014 Å^3
• 极化表面积: 59.31 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.45
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5