3-[1-(naphthalene-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 557990
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H28N2O2/c26-22(24-13-3-4-14-24)12-9-18-6-5-15-25(17-18)23(27)21-11-10-19-7-1-2-8-20(19)16-21/h1-2,7-8,10-11,16,18H,3-6,9,12-15,17H2
• InChIKey: TYMWRBHETNWBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(naphthalene-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(naphthalene-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(2-naphthoyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.091156
• LogD (pH = 7.4): 3.0911565
• Log P: 3.0911565
• 摩尔折射率: 108.0176 cm^3
• 极化性: 42.53452 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4