1-(cyclohexylmethyl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 608626
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(C(=O)N3CCCC3)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H37N3O3/c27-21-9-8-20(17-26(21)16-18-6-2-1-3-7-18)23(29)25-14-10-19(11-15-25)22(28)24-12-4-5-13-24/h18-20H,1-17H2
• InChIKey: CYNLPQUYEKKDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3412967
• LogD (pH = 7.4): 1.3412979
• Log P: 1.3412979
• 摩尔折射率: 112.7406 cm^3
• 极化性: 43.815056 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.02
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4