1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 617685
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1([nH]nc(c1)CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C22H33N5O2/c28-21(23-13-18-12-20(25-24-18)15-3-4-15)17-2-1-9-27(14-17)19-7-10-26(11-8-19)22(29)16-5-6-16/h12,15-17,19H,1-11,13-14H2,(H,23,28)(H,24,25)
• InChIKey: VEVSXNQRPHVNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.796052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7733543
• LogD (pH = 7.4): -1.4617878
• Log P: 0.6028774
• 摩尔折射率: 112.1773 cm^3
• 极化性: 43.08561 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.9
• LOG S: -2.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6