1'-[(3-chloropyridin-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 751425
• 分子式: C18H20ClN3
• 平均质量: 313.8245
• 单一同位素质量: 313.13457534
• SMILES: N1c2c(C3(C1)CCN(Cc1c(Cl)cncc1)CC3)cccc2
• Canonical SMILES: Clc1cnccc1CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C18H20ClN3/c19-16-11-20-8-5-14(16)12-22-9-6-18(7-10-22)13-21-17-4-2-1-3-15(17)18/h1-5,8,11,21H,6-7,9-10,12-13H2
• InChIKey: MQTINELEBBDRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-chloropyridin-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-[(3-chloropyridin-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-[(3-chloropyridin-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2721317
• LogD (pH = 7.4): 1.5167397
• Log P: 2.5828352
• 摩尔折射率: 92.2165 cm^3
• 极化性: 34.925476 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.5
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2