2-ethyl-7-{4-[(4-fluorophenyl)sulfanyl]piperidine-1-carbonyl}-1-(3-methoxypropyl)-1H-1,3-benzodiazol-5-amine

• ChemBase编号: 489946
• 分子式: C25H31FN4O2S
• 平均质量: 470.6026432
• 单一同位素质量: 470.21517547
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)N1CCC(Sc2ccc(F)cc2)CC1
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)N1CCC(CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4O2S/c1-3-23-28-22-16-18(27)15-21(24(22)30(23)11-4-14-32-2)25(31)29-12-9-20(10-13-29)33-19-7-5-17(26)6-8-19/h5-8,15-16,20H,3-4,9-14,27H2,1-2H3
• InChIKey: ZYQOUYQARLPCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-{4-[(4-fluorophenyl)sulfanyl]piperidine-1-carbonyl}-1-(3-methoxypropyl)-1H-1,3-benzodiazol-5-amine
• IUPAC传统名: 2-ethyl-7-{4-[(4-fluorophenyl)sulfanyl]piperidine-1-carbonyl}-1-(3-methoxypropyl)-1,3-benzodiazol-5-amine
• 别名: 2-ethyl-7-({4-[(4-fluorophenyl)thio]-1-piperidinyl}carbonyl)-1-(3-methoxypropyl)-1H-benzimidazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1244967
• LogD (pH = 7.4): 3.082873
• Log P: 3.162077
• 摩尔折射率: 133.0086 cm^3
• 极化性: 50.964375 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.83
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6