{1-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 575016
• 分子式: C31H41N3O
• 平均质量: 471.67674
• 单一同位素质量: 471.32496295
• SMILES: C12(C(=O)N3CCC(C(N(Cc4cnccc4)C)Cc4ccccc4)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C12CC3CC(C2)CC(C1)C3)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H41N3O/c1-33(22-24-8-5-11-32-21-24)29(17-23-6-3-2-4-7-23)28-9-12-34(13-10-28)30(35)31-18-25-14-26(19-31)16-27(15-25)20-31/h2-8,11,21,25-29H,9-10,12-20,22H2,1H3
• InChIKey: KSGUAAHRGANCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(1-adamantylcarbonyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6977917
• LogD (pH = 7.4): 2.973135
• Log P: 5.0872946
• 摩尔折射率: 141.7665 cm^3
• 极化性: 55.62909 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7