N-ethyl-N-{2-phenyl-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl}oxane-4-carboxamide

• ChemBase编号: 321884
• 分子式: C31H39N3O2
• 平均质量: 485.66026
• 单一同位素质量: 485.3042275
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(Cc2c3c(ncc2)cccc3)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCOCC1)C(C1CCN(CC1)Cc1ccnc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C31H39N3O2/c1-2-34(31(35)26-15-20-36-21-16-26)30(22-24-8-4-3-5-9-24)25-13-18-33(19-14-25)23-27-12-17-32-29-11-7-6-10-28(27)29/h3-12,17,25-26,30H,2,13-16,18-23H2,1H3
• InChIKey: FRIYPWNZAWGSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{2-phenyl-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl}oxane-4-carboxamide
• IUPAC传统名: N-ethyl-N-{2-phenyl-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl}oxane-4-carboxamide
• 别名: N-ethyl-N-{2-phenyl-1-[1-(4-quinolinylmethyl)-4-piperidinyl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3824843
• LogD (pH = 7.4): 2.9211028
• Log P: 4.6373134
• 摩尔折射率: 145.5994 cm^3
• 极化性: 58.033104 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: -3.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7