methyl(2-phenyl-1-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 325019
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1noc(c1)C(C)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H34N4O2/c1-20(2)26-17-24(29-33-26)27(32)31-14-11-23(12-15-31)25(16-21-8-5-4-6-9-21)30(3)19-22-10-7-13-28-18-22/h4-10,13,17-18,20,23,25H,11-12,14-16,19H2,1-3H3
• InChIKey: OSNFEYMVGFRZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenyl-1-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: (1-{1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-2-phenylethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7863338
• LogD (pH = 7.4): 2.0616403
• Log P: 4.1757994
• 摩尔折射率: 131.9077 cm^3
• 极化性: 50.18203 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.46
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7