2-cyclopentyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 440385
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CC3CCCC3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)CC1CCCC1
• InChI: InChI=1S/C22H37N3O2/c26-21(16-18-6-1-2-7-18)23-14-9-20(10-15-23)25-13-5-8-19(17-25)22(27)24-11-3-4-12-24/h18-20H,1-17H2
• InChIKey: BCVWLMOAQXUUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-(cyclopentylacetyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8054595
• LogD (pH = 7.4): -0.5111668
• Log P: 1.57663
• 摩尔折射率: 108.2712 cm^3
• 极化性: 42.276676 Å^3
• 极化表面积: 43.86 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: 2.84
• LOG S: -4.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4