1-{[3-(difluoromethoxy)phenyl]methyl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 772737
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: N1(C(C2CCN(Cc3cc(OC(F)F)ccc3)CC2)C)CCCC1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCC(CC1)C(N1CCCC1)C)F
• InChI: InChI=1S/C19H28F2N2O/c1-15(23-9-2-3-10-23)17-7-11-22(12-8-17)14-16-5-4-6-18(13-16)24-19(20)21/h4-6,13,15,17,19H,2-3,7-12,14H2,1H3
• InChIKey: RQRYBVCNPKFVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(difluoromethoxy)phenyl]methyl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(difluoromethoxy)phenyl]methyl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[3-(difluoromethoxy)benzyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2546682
• LogD (pH = 7.4): -0.11763774
• Log P: 3.9935088
• 摩尔折射率: 93.3017 cm^3
• 极化性: 35.921383 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.65
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6