7-chloro-2-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole

• ChemBase编号: 853549
• 分子式: C19H23ClN4
• 平均质量: 342.86572
• 单一同位素质量: 342.16112444
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Clc1cccc2c1[nH]c(c2C)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H23ClN4/c1-14-16-5-2-6-17(20)19(16)22-18(14)12-23-8-3-4-15(10-23)11-24-9-7-21-13-24/h2,5-7,9,13,15,22H,3-4,8,10-12H2,1H3
• InChIKey: CHPLHPLBHHJHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 7-chloro-2-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole
• 别名: 7-chloro-2-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 15.675687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.376165
• LogD (pH = 7.4): 2.3514836
• Log P: 3.4681177
• 摩尔折射率: 99.5024 cm^3
• 极化性: 39.2045 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.71
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4