1-cyclopentyl-4-{2-methoxy-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidine

• ChemBase编号: 723857
• 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(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N2O4/c1-28-17-18-9-12-26(16-18)24(27)19-7-8-22(23(15-19)29-2)30-21-10-13-25(14-11-21)20-5-3-4-6-20/h7-8,15,18,20-21H,3-6,9-14,16-17H2,1-2H3
• InChIKey: OEIUPZSVJZNHDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0065179
• LogD (pH = 7.4): 0.3406624
• Log P: 2.3561785
• 摩尔折射率: 118.3142 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.8
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5