N-[1-(2-phenylethyl)piperidin-3-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 673229
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(C(=O)NC2CN(CCc3ccccc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-20(21(10-11-21)17-25-14-5-12-22-25)23-19-8-4-13-24(16-19)15-9-18-6-2-1-3-7-18/h1-3,5-7,12,14,19H,4,8-11,13,15-17H2,(H,23,26)
• InChIKey: JWQGIGJGXBIDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-phenylethyl)piperidin-3-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(2-phenylethyl)piperidin-3-yl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[1-(2-phenylethyl)-3-piperidinyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.570497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07301144
• LogD (pH = 7.4): 1.69746
• Log P: 2.6654534
• 摩尔折射率: 114.3355 cm^3
• 极化性: 40.032784 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7