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

• ChemBase编号: 682842
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CC#CCC
• Canonical SMILES: CCC#CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H32N4O/c1-2-3-6-13-25-15-10-21(11-16-25)26-14-7-8-19(18-26)22(27)24-17-20-9-4-5-12-23-20/h4-5,9,12,19,21H,2,7-8,10-11,13-18H2,1H3,(H,24,27)
• InChIKey: OPXQRSRRVCHXEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.17
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.5319061
• LogD (pH = 7.4): -0.7160786
• Log P: 1.9600816
• 摩尔折射率: 110.0015 cm^3
• 极化性: 42.447224 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.3561325
• 质子受体: 4