N-cyclopropyl-1-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 590418
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCc3nccnc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CCc1cnccn1)NC1CC1
• InChI: InChI=1S/C21H31N5O2/c27-20(6-5-18-14-22-9-10-23-18)25-12-7-19(8-13-25)26-11-1-2-16(15-26)21(28)24-17-3-4-17/h9-10,14,16-17,19H,1-8,11-13,15H2,(H,24,28)
• InChIKey: XVARYNCWPAQGLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.098265
• LogD (pH = 7.4): -2.7724326
• Log P: -0.7273344
• 摩尔折射率: 106.4537 cm^3
• 极化性: 41.608757 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.05
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6