1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 337496
• 分子式: C30H29FN4O2
• 平均质量: 496.5752632
• 单一同位素质量: 496.22745441
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C30H29FN4O2/c1-37-24-10-4-7-21(17-24)13-14-28(36)35-16-6-9-23(20-35)29-26(25-11-2-3-12-27(25)31)19-33-30(34-29)22-8-5-15-32-18-22/h2-5,7-8,10-12,15,17-19,23H,6,9,13-14,16,20H2,1H3
• InChIKey: LKTFVKLKVVOYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• 别名: 5-(2-fluorophenyl)-4-{1-[3-(3-methoxyphenyl)propanoyl]-3-piperidinyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.073801
• LogD (pH = 7.4): 5.0823126
• Log P: 5.0824223
• 摩尔折射率: 151.5502 cm^3
• 极化性: 55.85917 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -6.36
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6