N-cyclohexyl-3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide

• ChemBase编号: 410930
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(n(CC2CC2)ccn1)C1CN(CCC(=O)NC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H34N4O/c26-20(23-19-6-2-1-3-7-19)10-13-24-12-4-5-18(16-24)21-22-11-14-25(21)15-17-8-9-17/h11,14,17-19H,1-10,12-13,15-16H2,(H,23,26)
• InChIKey: YDECXZKNKWJXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide
• IUPAC传统名: N-cyclohexyl-3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}propanamide
• 别名: N-cyclohexyl-3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.752177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.992965
• LogD (pH = 7.4): 1.0305202
• Log P: 2.555627
• 摩尔折射率: 104.3816 cm^3
• 极化性: 40.67927 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: 2.51
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7