5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 466107
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCc2ccccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O2/c29-24-12-11-22(18-28(24)19-23-8-4-5-15-26-23)25(30)27-16-13-21(14-17-27)10-9-20-6-2-1-3-7-20/h1-8,15,21-22H,9-14,16-19H2
• InChIKey: ZXCNLJZGBFAUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8386092
• LogD (pH = 7.4): 2.8560684
• Log P: 2.856296
• 摩尔折射率: 117.3782 cm^3
• 极化性: 45.688114 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.75
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6