2-cyclopentyl-1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 430525
• 分子式: C36H41N3O2
• 平均质量: 547.72964
• 单一同位素质量: 547.31987757
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C36H41N3O2/c1-38(26-28-15-18-34-31(24-28)12-7-21-37-34)25-27-13-16-32(17-14-27)41-33-19-22-39(23-20-33)36(40)35(30-10-5-6-11-30)29-8-3-2-4-9-29/h2-4,7-9,12-18,21,24,30,33,35H,5-6,10-11,19-20,22-23,25-26H2,1H3
• InChIKey: QRONMDNVNOXLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-phenylethanone
• 别名: 1-[4-({1-[cyclopentyl(phenyl)acetyl]-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): 3.435395
• LogD (pH = 7.4): 5.1704245
• Log P: 6.427125
• 摩尔折射率: 165.1659 cm^3
• 极化性: 65.797264 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.83
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9