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

• ChemBase编号: 820686
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(CC(C(=O)N2CCC(C(=O)N3CCCC3)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H37N3O3/c27-21-10-9-19(17-26(21)20-7-3-1-2-4-8-20)23(29)25-15-11-18(12-16-25)22(28)24-13-5-6-14-24/h18-20H,1-17H2
• InChIKey: MSVAOXOMCXHBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cycloheptyl-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): 1.4708525
• LogD (pH = 7.4): 1.4708537
• Log P: 1.4708538
• 摩尔折射率: 112.6108 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.54
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3