2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline

• ChemBase编号: 397608
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N2CC(COc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C28H33FN4O3/c1-19-25-10-9-24(35-2)16-26(25)31-28(30-19)32-14-11-21(12-15-32)27(34)33-13-3-4-20(17-33)18-36-23-7-5-22(29)6-8-23/h5-10,16,20-21H,3-4,11-15,17-18H2,1-2H3
• InChIKey: SKKCNAMTYUKGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• 别名: 2-[4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-7-methoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0129004
• LogD (pH = 7.4): 4.1933036
• Log P: 4.1961823
• 摩尔折射率: 137.1471 cm^3
• 极化性: 53.23632 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -6.65
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5