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

• ChemBase编号: 377046
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(C(=O)N2CC(CC2)COC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N2O4/c1-28-17-18-9-12-26(16-18)24(27)22-15-21(29-2)7-8-23(22)30-20-10-13-25(14-11-20)19-5-3-4-6-19/h7-8,15,18-20H,3-6,9-14,16-17H2,1-2H3
• InChIKey: JZPPHABFXOOMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{4-methoxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidine
• IUPAC传统名: 1-cyclopentyl-4-{4-methoxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidine
• 别名: 1-cyclopentyl-4-(4-methoxy-2-{[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): -1.0165545
• LogD (pH = 7.4): 0.3043792
• Log P: 2.3561785
• 摩尔折射率: 118.3142 cm^3
• 极化性: 45.855213 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: 1.87
• LOG S: -3.59
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5