3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 733785
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C24H34N4O2/c1-19-4-2-5-21(16-19)28-14-11-25-23(28)18-27-12-9-20(10-13-27)7-8-24(29)26-17-22-6-3-15-30-22/h2,4-5,11,14,16,20,22H,3,6-10,12-13,15,17-18H2,1H3,(H,26,29)
• InChIKey: KLOLKYCWZSNMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.668053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64401096
• LogD (pH = 7.4): 2.3117733
• Log P: 2.805998
• 摩尔折射率: 129.4489 cm^3
• 极化性: 46.932312 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8