1-{4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]benzoyl}piperidine

• ChemBase编号: 817411
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(N1CCCCC1)c1ccc(Oc2c(cc(CN3CCCC3)cc2)OC)cc1
• Canonical SMILES: COc1cc(ccc1Oc1ccc(cc1)C(=O)N1CCCCC1)CN1CCCC1
• InChI: InChI=1S/C24H30N2O3/c1-28-23-17-19(18-25-13-5-6-14-25)7-12-22(23)29-21-10-8-20(9-11-21)24(27)26-15-3-2-4-16-26/h7-12,17H,2-6,13-16,18H2,1H3
• InChIKey: SKBPHGSWGMGPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]benzoyl}piperidine
• IUPAC传统名: 1-{4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]benzoyl}piperidine
• 别名: 1-{4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]benzoyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9500543
• LogD (pH = 7.4): 2.7041047
• Log P: 3.8114145
• 摩尔折射率: 115.8595 cm^3
• 极化性: 44.486107 Å^3
• 极化表面积: 42.01 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: 2.36
• LOG S: -4.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6