1-[1-(3-methoxybenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 775385
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(OC)ccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O3/c1-29-21-8-4-6-18(16-21)22(27)25-14-9-20(10-15-25)26-13-5-7-19(17-26)23(28)24-11-2-3-12-24/h4,6,8,16,19-20H,2-3,5,7,9-15,17H2,1H3
• InChIKey: SORUCCAIKSHSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methoxybenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(3-methoxybenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(3-methoxybenzoyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9598434
• LogD (pH = 7.4): -0.6463916
• Log P: 1.4155982
• 摩尔折射率: 114.2286 cm^3
• 极化性: 43.852547 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4