1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 566786
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(CC2)Cc2ccc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H37N3O2/c1-2-29-23-7-5-20(6-8-23)19-25-15-11-22(12-16-25)26-17-9-21(10-18-26)24(28)27-13-3-4-14-27/h5-8,21-22H,2-4,9-19H2,1H3
• InChIKey: RLUGGIHDPPVYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(4-ethoxybenzyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5190861
• LogD (pH = 7.4): -0.24073158
• Log P: 2.259903
• 摩尔折射率: 118.8021 cm^3
• 极化性: 46.231586 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4