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

• ChemBase编号: 463341
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCn2nccc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCCn1cccn1)NC1CC1
• InChI: InChI=1S/C20H33N5O/c26-20(22-18-5-6-18)17-4-1-11-24(16-17)19-7-14-23(15-8-19)10-3-13-25-12-2-9-21-25/h2,9,12,17-19H,1,3-8,10-11,13-16H2,(H,22,26)
• InChIKey: JXDQOLJBDJJDKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.870697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.866771
• LogD (pH = 7.4): -2.4315262
• Log P: 0.61783236
• 摩尔折射率: 115.455 cm^3
• 极化性: 40.437744 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.39
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7