N-{2-ethyl-7-[3-(2-methylphenyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase编号: 675734
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: n1(c2c(C(=O)N3CC(c4c(C)cccc4)CCC3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C30H33N5O2/c1-4-28-33-27-16-24(32-21(3)36)15-26(29(27)35(28)18-22-10-7-13-31-17-22)30(37)34-14-8-11-23(19-34)25-12-6-5-9-20(25)2/h5-7,9-10,12-13,15-17,23H,4,8,11,14,18-19H2,1-3H3,(H,32,36)
• InChIKey: NGFVQKAJEWDHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-ethyl-7-[3-(2-methylphenyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-5-yl}acetamide
• IUPAC传统名: N-{2-ethyl-7-[3-(2-methylphenyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)-1,3-benzodiazol-5-yl}acetamide
• 别名: N-[2-ethyl-7-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1-(3-pyridinylmethyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.592035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.872349
• LogD (pH = 7.4): 4.2064376
• Log P: 4.2118483
• 摩尔折射率: 146.8731 cm^3
• 极化性: 56.270348 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -8.29
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5