1-cyclopentyl-4-[2-methoxy-4-(4-methoxypiperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 677839
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: C(=O)(N1CCC(CC1)OC)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N2O4/c1-28-20-9-15-26(16-10-20)24(27)18-7-8-22(23(17-18)29-2)30-21-11-13-25(14-12-21)19-5-3-4-6-19/h7-8,17,19-21H,3-6,9-16H2,1-2H3
• InChIKey: UXBPDLSETGAKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-methoxy-4-(4-methoxypiperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cyclopentyl-4-[2-methoxy-4-(4-methoxypiperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-cyclopentyl-4-{2-methoxy-4-[(4-methoxy-1-piperidinyl)carbonyl]phenoxy}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0641084
• LogD (pH = 7.4): 0.28306803
• Log P: 2.2985897
• 摩尔折射率: 118.196 cm^3
• 极化性: 45.85492 Å^3
• 极化表面积: 51.24 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: 1.46
• LOG S: -3.49
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4