3-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 633646
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)CCC(=O)NCC2CCCO2)nc2c1cccc2
• InChI: InChI=1S/C23H34N4O2/c1-2-27-21-8-4-3-7-20(21)25-22(27)17-26-13-11-18(12-14-26)9-10-23(28)24-16-19-6-5-15-29-19/h3-4,7-8,18-19H,2,5-6,9-17H2,1H3,(H,24,28)
• InChIKey: IXNJTZBZPJXDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.670083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.014416732
• LogD (pH = 7.4): 1.7644317
• Log P: 2.3961544
• 摩尔折射率: 115.0151 cm^3
• 极化性: 46.004753 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: 2.73
• LOG S: -4.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7