2,2-dimethyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 399795
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C(C)(C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H35N3O2/c1-20(2,3)19(25)22-13-8-17(9-14-22)23-12-6-7-16(15-23)18(24)21-10-4-5-11-21/h16-17H,4-15H2,1-3H3
• InChIKey: CMDMJDVSIWWEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1'-(2,2-dimethylpropanoyl)-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): -1.8634582
• LogD (pH = 7.4): -0.56916517
• Log P: 1.5186315
• 摩尔折射率: 100.7973 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 43.86 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: 2.04
• LOG S: -3.49
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3