1-methyl-4-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 388437
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)C2CN(C3CCN(CC3)CCc3ccccc3)CCC2)CC(=O)N(CC1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H36N4O2/c1-25-16-17-28(19-23(25)29)24(30)21-8-5-12-27(18-21)22-10-14-26(15-11-22)13-9-20-6-3-2-4-7-20/h2-4,6-7,21-22H,5,8-19H2,1H3
• InChIKey: DUTBXZDQUMIYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one
• 别名: 1-methyl-4-{[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.497793
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3905644
• LogD (pH = 7.4): -2.0003247
• Log P: 1.0464054
• 摩尔折射率: 120.3815 cm^3
• 极化性: 46.684242 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.79
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5