1-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 667180
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)\C
• InChI: InChI=1S/C22H34N4O/c1-3-18(2)16-25-13-9-21(10-14-25)26-12-6-7-19(17-26)22(27)24-15-20-8-4-5-11-23-20/h3-5,8,11,19,21H,6-7,9-10,12-17H2,1-2H3,(H,24,27)/b18-3+
• InChIKey: MTWMKWDMVDXMMJ-JFQJCAQQSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(2E)-2-methyl-2-buten-1-yl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.395383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4396293
• LogD (pH = 7.4): -1.1228825
• Log P: 1.8122458
• 摩尔折射率: 111.4377 cm^3
• 极化性: 43.310116 Å^3
• 极化表面积: 48.47 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: 2.21
• LOG S: -2.94
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6