1-(pyrrolidin-1-yl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 528478
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c2ncccc2ccc1)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H29N3O/c26-21(25-14-1-2-15-25)11-10-18-6-5-13-24(16-18)17-20-8-3-7-19-9-4-12-23-22(19)20/h3-4,7-9,12,18H,1-2,5-6,10-11,13-17H2
• InChIKey: HMFFUIQGHRDFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 8-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4004896
• LogD (pH = 7.4): 1.0675187
• Log P: 2.9027388
• 摩尔折射率: 105.1596 cm^3
• 极化性: 42.207115 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.3
• LOG S: -3.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5