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

• ChemBase编号: 455820
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C(=O)(C1CN(C2CCN(c3nccnc3C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccnc1C)NC1CC1
• InChI: InChI=1S/C19H29N5O/c1-14-18(21-9-8-20-14)23-11-6-17(7-12-23)24-10-2-3-15(13-24)19(25)22-16-4-5-16/h8-9,15-17H,2-7,10-13H2,1H3,(H,22,25)
• InChIKey: KMSDZEGFRSFCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8558896
• LogD (pH = 7.4): -1.5161397
• Log P: 0.5098947
• 摩尔折射率: 98.6869 cm^3
• 极化性: 37.77341 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4