2-cyclohexyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 690623
• 分子式: C18H32N2O
• 平均质量: 292.45948
• 单一同位素质量: 292.25146365
• SMILES: N1(C(=O)CC2CCCCC2)CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O/c21-18(13-16-7-2-1-3-8-16)20-12-6-9-17(15-20)14-19-10-4-5-11-19/h16-17H,1-15H2
• InChIKey: UAYDNPVJXNCKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-(cyclohexylacetyl)-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.77605677
• LogD (pH = 7.4): 0.3324733
• Log P: 2.6539285
• 摩尔折射率: 87.7479 cm^3
• 极化性: 34.43578 Å^3
• 极化表面积: 23.55 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: 2.75
• LOG S: -2.87
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4