1-(pyrrolidin-1-yl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 478348
• 分子式: C23H40N2O
• 平均质量: 360.5765
• 单一同位素质量: 360.31406391
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C23H40N2O/c1-19-8-6-13-23(2,3)21(19)12-17-24-14-7-9-20(18-24)10-11-22(26)25-15-4-5-16-25/h20H,4-18H2,1-3H3
• InChIKey: OXMKAORZBZPVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}propan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.46800423
• LogD (pH = 7.4): 1.3913033
• Log P: 3.9263573
• 摩尔折射率: 111.2044 cm^3
• 极化性: 43.42188 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6