N-cyclopropyl-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 330101
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)Cn1nccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cn1cccn1)NC1CC1
• InChI: InChI=1S/C19H29N5O2/c25-18(14-24-10-2-8-20-24)22-11-6-17(7-12-22)23-9-1-3-15(13-23)19(26)21-16-4-5-16/h2,8,10,15-17H,1,3-7,9,11-14H2,(H,21,26)
• InChIKey: PLLBCAANGNIWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7134173
• LogD (pH = 7.4): -2.3874779
• Log P: -0.3423791
• 摩尔折射率: 110.2707 cm^3
• 极化性: 38.376335 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5