3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 380860
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C22H30ClN3O2/c1-16-18-3-2-4-19(23)22(18)24-20(16)15-25-9-7-17(8-10-25)5-6-21(27)26-11-13-28-14-12-26/h2-4,17,24H,5-15H2,1H3
• InChIKey: KLDXZJCNDOEAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 7-chloro-3-methyl-2-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.675691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4107219
• LogD (pH = 7.4): 2.1783652
• Log P: 3.1790617
• 摩尔折射率: 113.6588 cm^3
• 极化性: 45.08287 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.95
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5