1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 739061
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: N1(C2CCN(CC2)C/C=C/C(C)C)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CC(/C=C/CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C25H39N3O/c1-21(2)7-6-16-27-17-13-24(14-18-27)28-19-11-23(12-20-28)25(29)26-15-10-22-8-4-3-5-9-22/h3-9,21,23-24H,10-20H2,1-2H3,(H,26,29)/b7-6+
• InChIKey: KTNMIWVTQOXVOZ-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-[(2E)-4-methyl-2-penten-1-yl]-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3837819
• LogD (pH = 7.4): 0.93855345
• Log P: 3.5694265
• 摩尔折射率: 123.8934 cm^3
• 极化性: 47.92409 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.47
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7