3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 353082
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCC2CN(Cc3cc(C(=O)C)ccc3)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H30N2O2/c1-17(24)20-8-4-6-19(14-20)16-22-11-5-7-18(15-22)9-10-21(25)23-12-2-3-13-23/h4,6,8,14,18H,2-3,5,7,9-13,15-16H2,1H3
• InChIKey: FTGBRKBEXANCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[3-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07096711
• LogD (pH = 7.4): 1.679659
• Log P: 2.3027315
• 摩尔折射率: 101.6411 cm^3
• 极化性: 39.280174 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6