N-(2-phenylethyl)-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 407057
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC21CCC2)NCCc1ccccc1
• InChI: InChI=1S/C27H32N2O3/c30-25(28-16-11-20-5-2-1-3-6-20)21-7-9-22(10-8-21)32-23-12-17-29(18-13-23)26(31)24-19-27(24)14-4-15-27/h1-3,5-10,23-24H,4,11-19H2,(H,28,30)
• InChIKey: OTQHYIMXXHKFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-(2-phenylethyl)-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide
• 别名: N-(2-phenylethyl)-4-{[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.059774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5044293
• LogD (pH = 7.4): 3.5044308
• Log P: 3.504431
• 摩尔折射率: 124.8079 cm^3
• 极化性: 48.232895 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -7.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7