1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 638399
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H40N4O/c1-27-16-10-23(11-17-27)28-18-12-24(13-19-28)29-15-5-8-22(20-29)25(30)26-14-9-21-6-3-2-4-7-21/h2-4,6-7,22-24H,5,8-20H2,1H3,(H,26,30)
• InChIKey: DBVDSWFFNGOBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1''-methyl-N-(2-phenylethyl)-1,4':1',4''-terpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.914123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.528568
• LogD (pH = 7.4): -2.4102376
• Log P: 1.9026676
• 摩尔折射率: 125.2047 cm^3
• 极化性: 48.945724 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.73
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6