1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 598320
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(c(c(cc3)OC)C)OC)CC2)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H39N3O3/c1-19-23(30-2)7-6-21(24(19)31-3)18-26-14-10-22(11-15-26)27-16-8-20(9-17-27)25(29)28-12-4-5-13-28/h6-7,20,22H,4-5,8-18H2,1-3H3
• InChIKey: SJYAFGHDROKPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(2,4-dimethoxy-3-methylbenzyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2010448
• LogD (pH = 7.4): -0.14789842
• Log P: 2.258845
• 摩尔折射率: 125.5579 cm^3
• 极化性: 48.66707 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.18
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4