3-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 686686
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(=O)CCC2CN(Cc3c4c(c(cc3)OC)cccc4)CCC2)CCCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C24H32N2O2/c1-28-23-12-11-20(21-8-2-3-9-22(21)23)18-25-14-6-7-19(17-25)10-13-24(27)26-15-4-5-16-26/h2-3,8-9,11-12,19H,4-7,10,13-18H2,1H3
• InChIKey: LCHJIDPWPNSNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(4-methoxy-1-naphthyl)methyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24200386
• LogD (pH = 7.4): 1.6517454
• Log P: 3.5768895
• 摩尔折射率: 114.1517 cm^3
• 极化性: 45.61431 Å^3
• 极化表面积: 32.78 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: 3.51
• LOG S: -3.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5