2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine

• ChemBase编号: 697971
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1ccccn1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27N3O4/c1-29-18-7-8-19(22(27)25-12-4-5-13-25)21(16-18)30-17-9-14-26(15-10-17)23(28)20-6-2-3-11-24-20/h2-3,6-8,11,16-17H,4-5,9-10,12-15H2,1H3
• InChIKey: FWASNHGSMHLRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine
• 别名: 2-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6377302
• LogD (pH = 7.4): 1.6377457
• Log P: 1.637746
• 摩尔折射率: 113.2611 cm^3
• 极化性: 43.028084 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -3.92
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4