2-methyl-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 457301
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(C(=O)C(C)C)CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C27H33N3O2/c1-20(2)27(31)30-15-12-23(13-16-30)32-24-9-4-7-21(17-24)18-29(3)19-22-8-5-11-26-25(22)10-6-14-28-26/h4-11,14,17,20,23H,12-13,15-16,18-19H2,1-3H3
• InChIKey: HTDPJOSFFVGGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[(1-isobutyryl-4-piperidinyl)oxy]phenyl}-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98627883
• LogD (pH = 7.4): 2.6239848
• Log P: 4.1363215
• 摩尔折射率: 128.5215 cm^3
• 极化性: 51.36727 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6