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

• ChemBase编号: 480746
• 分子式: C31H33N3O2
• 平均质量: 479.61262
• 单一同位素质量: 479.25727731
• SMILES: N1(C(=O)Cc2ccccc2)CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C31H33N3O2/c1-33(23-26-11-14-30-27(20-26)8-5-17-32-30)22-25-9-12-28(13-10-25)36-29-15-18-34(19-16-29)31(35)21-24-6-3-2-4-7-24/h2-14,17,20,29H,15-16,18-19,21-23H2,1H3
• InChIKey: AQBJRECEEJKQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-phenylethanone
• 别名: N-methyl-1-(4-{[1-(phenylacetyl)-4-piperidinyl]oxy}phenyl)-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): 1.7354105
• LogD (pH = 7.4): 3.470439
• Log P: 4.7271395
• 摩尔折射率: 144.042 cm^3
• 极化性: 57.30557 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8