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

• ChemBase编号: 571212
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)N2CC(CC2)OC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COC1CCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-27-19-7-8-22(21(15-19)23(26)25-14-11-20(16-25)28-2)29-18-9-12-24(13-10-18)17-5-3-4-6-17/h7-8,15,17-18,20H,3-6,9-14,16H2,1-2H3
• InChIKey: QMEHYNRUIKCEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-methoxy-2-(3-methoxypyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cyclopentyl-4-[4-methoxy-2-(3-methoxypyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-cyclopentyl-4-{4-methoxy-2-[(3-methoxypyrrolidin-1-yl)carbonyl]phenoxy}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1340845
• LogD (pH = 7.4): 0.1869001
• Log P: 2.23863
• 摩尔折射率: 113.3306 cm^3
• 极化性: 44.015644 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: 2.7
• LOG S: -4.44
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6