1-cyclopentyl-4-{3-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}piperidine

• ChemBase编号: 407546
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: C(=O)(N1C(CCOC)CCCC1)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O3/c1-29-18-14-22-10-4-5-15-27(22)25(28)20-7-6-11-24(19-20)30-23-12-16-26(17-13-23)21-8-2-3-9-21/h6-7,11,19,21-23H,2-5,8-10,12-18H2,1H3
• InChIKey: BUUAOQHAGMJAAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0356638
• LogD (pH = 7.4): 1.3286462
• Log P: 3.4181924
• 摩尔折射率: 120.9784 cm^3
• 极化性: 47.01593 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6