5-chloro-2-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-indole

• ChemBase编号: 786553
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: N1C(C(=O)N2CCC(C3CCN(CC3)C)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C20H28ClN3O/c1-23-8-4-14(5-9-23)15-6-10-24(11-7-15)20(25)19-13-16-12-17(21)2-3-18(16)22-19/h2-3,12,14-15,19,22H,4-11,13H2,1H3
• InChIKey: JXEDMKOOISXYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-indole
• IUPAC传统名: 5-chloro-2-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-indole
• 别名: 1-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 14.735739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76464766
• LogD (pH = 7.4): 0.712554
• Log P: 2.532383
• 摩尔折射率: 104.1768 cm^3
• 极化性: 39.64737 Å^3
• 极化表面积: 35.58 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: 2.88
• LOG S: -4.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2