5-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)pyrrolidin-2-one

• ChemBase编号: 323437
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)C1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-28(18-20-9-13-26-14-10-20)23(17-19-5-3-2-4-6-19)21-11-15-29(16-12-21)25(31)22-7-8-24(30)27-22/h2-6,9-10,13-14,21-23H,7-8,11-12,15-18H2,1H3,(H,27,30)
• InChIKey: FDGHTSHLLXRDKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.606944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5974921
• LogD (pH = 7.4): -0.40809748
• Log P: 1.7104292
• 摩尔折射率: 121.466 cm^3
• 极化性: 47.212284 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.6
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7