4-fluoro-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)piperidine

• ChemBase编号: 492296
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCC2)OC)CCC(CC1)F
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCC(CC1)F
• InChI: InChI=1S/C19H29FN2O2/c1-23-19-14-16(15-22-10-6-17(20)7-11-22)4-5-18(19)24-13-12-21-8-2-3-9-21/h4-5,14,17H,2-3,6-13,15H2,1H3
• InChIKey: MIKABMOIBDVXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)piperidine
• IUPAC传统名: 4-fluoro-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)piperidine
• 别名: 4-fluoro-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1464334
• LogD (pH = 7.4): 0.34420314
• Log P: 2.2328935
• 摩尔折射率: 95.1194 cm^3
• 极化性: 36.89442 Å^3
• 极化表面积: 24.94 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: 2.22
• LOG S: -2.54
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7