[2-(2-methoxy-6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 534982
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN(C)C)CC(N2CCCCC2)CC1
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C21H35N3O2/c1-22(2)14-15-26-21-18(8-7-9-20(21)25-3)16-23-13-10-19(17-23)24-11-5-4-6-12-24/h7-9,19H,4-6,10-17H2,1-3H3
• InChIKey: IZDKFXKKOLFBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-methoxy-6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(2-methoxy-6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• 别名: (2-{2-methoxy-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenoxy}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.04246
• LogD (pH = 7.4): -0.9974627
• Log P: 2.435157
• 摩尔折射率: 108.2739 cm^3
• 极化性: 42.43699 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.45
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8