N-cyclopropyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 316763
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1nccnc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccn1)NC1CC1
• InChI: InChI=1S/C19H27N5O2/c25-18(22-15-3-4-15)14-2-1-9-24(13-14)16-5-10-23(11-6-16)19(26)17-12-20-7-8-21-17/h7-8,12,14-16H,1-6,9-11,13H2,(H,22,25)
• InChIKey: ISSTWYLFZYCNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(pyrazin-2-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.507864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9812963
• LogD (pH = 7.4): -2.584539
• Log P: -0.64013404
• 摩尔折射率: 97.8531 cm^3
• 极化性: 37.73086 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.35
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4