3-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 371461
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: N1(C2CCN(c3cc(cc(c3)C)C)CC2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCC(CC1)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C25H39N3O/c1-20-16-21(2)18-24(17-20)26-14-9-23(10-15-26)28-13-5-6-22(19-28)7-8-25(29)27-11-3-4-12-27/h16-18,22-23H,3-15,19H2,1-2H3
• InChIKey: IOVYFPJTEJEJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1'-(3,5-dimethylphenyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51502705
• LogD (pH = 7.4): 1.6227604
• Log P: 3.9653802
• 摩尔折射率: 122.6577 cm^3
• 极化性: 46.87024 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5