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

• ChemBase编号: 470029
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1C(C(=O)N2CCC(N3CCC(CC3)O)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C19H26ClN3O2/c20-14-1-2-17-13(11-14)12-18(21-17)19(25)23-7-3-15(4-8-23)22-9-5-16(24)6-10-22/h1-2,11,15-16,18,21,24H,3-10,12H2
• InChIKey: MMHGLZJVLXNKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.735739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4688604
• LogD (pH = 7.4): -0.90889287
• Log P: 0.76517195
• 摩尔折射率: 100.9871 cm^3
• 极化性: 38.441513 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.83
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2