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

• ChemBase编号: 519017
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(C(=O)N2CC(OC)CCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N2O4/c1-28-20-9-10-23(22(16-20)24(27)26-13-5-8-21(17-26)29-2)30-19-11-14-25(15-12-19)18-6-3-4-7-18/h9-10,16,18-19,21H,3-8,11-15,17H2,1-2H3
• InChIKey: VABJGRVRCLEJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-methoxy-2-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cyclopentyl-4-[4-methoxy-2-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61672246
• LogD (pH = 7.4): 0.7042602
• Log P: 2.7559927
• 摩尔折射率: 117.9752 cm^3
• 极化性: 45.855194 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: 2.87
• LOG S: -3.34
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4