1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 437871
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CN(Cc2ccncc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H27N5O/c1-26(14-17-8-10-23-11-9-17)16-22(28)27-12-4-5-18(15-27)13-21-24-19-6-2-3-7-20(19)25-21/h2-3,6-11,18H,4-5,12-16H2,1H3,(H,24,25)
• InChIKey: FOUMVZNGOCULLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.827978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15432529
• LogD (pH = 7.4): 1.6479461
• Log P: 1.7609433
• 摩尔折射率: 109.7895 cm^3
• 极化性: 43.77935 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6