1-cyclopentyl-4-[2-methoxy-4-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 575917
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C3CCCC3)cc2)OC)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N2O4/c1-28-21-8-5-13-26(17-21)24(27)18-9-10-22(23(16-18)29-2)30-20-11-14-25(15-12-20)19-6-3-4-7-19/h9-10,16,19-21H,3-8,11-15,17H2,1-2H3
• InChIKey: ZMQZCACVERGILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-methoxy-4-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cyclopentyl-4-[2-methoxy-4-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-{4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60668546
• LogD (pH = 7.4): 0.74054074
• Log P: 2.7559927
• 摩尔折射率: 117.9752 cm^3
• 极化性: 45.8549 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: 2.52
• LOG S: -3.45
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4