{[4-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 837794
• 分子式: C36H34FN3O2
• 平均质量: 559.6724632
• 单一同位素质量: 559.26350556
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C36H34FN3O2/c1-39(25-27-9-16-35-31(22-27)5-3-19-38-35)24-26-7-14-33(15-8-26)42-34-17-20-40(21-18-34)36(41)29-12-10-28(11-13-29)30-4-2-6-32(37)23-30/h2-16,19,22-23,34H,17-18,20-21,24-25H2,1H3
• InChIKey: BFWCRRGFPQUDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: {[4-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[4-({1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5451722
• LogD (pH = 7.4): 5.280201
• Log P: 6.5369015
• 摩尔折射率: 165.3432 cm^3
• 极化性: 65.83849 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.68
• LOG S: -7.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8