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

• ChemBase编号: 391924
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C2CCN(CC=C(C)C)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CC(=CCN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H34N4O/c1-18(2)6-12-25-13-9-21(10-14-25)26-15-7-19(8-16-26)22(27)24-17-20-5-3-4-11-23-20/h3-6,11,19,21H,7-10,12-17H2,1-2H3,(H,24,27)
• InChIKey: PZVBWZMKRZLLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4423168
• LogD (pH = 7.4): -1.0307068
• Log P: 1.6563383
• 摩尔折射率: 111.5917 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: 2.23
• LOG S: -2.51
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6