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

• ChemBase编号: 639926
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H32N4O2/c1-2-3-9-21(27)25-14-10-20(11-15-25)26-13-6-7-18(17-26)22(28)24-16-19-8-4-5-12-23-19/h2-5,8,12,18,20H,6-7,9-11,13-17H2,1H3,(H,24,28)/b3-2+
• InChIKey: UBWHDTJZCPZVGV-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.487074
• LogD (pH = 7.4): -1.1723572
• Log P: 0.9056456
• 摩尔折射率: 111.5362 cm^3
• 极化性: 42.977688 Å^3
• 极化表面积: 65.54 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: 1.24
• LOG S: -1.76
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6