1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 842142
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)CCc2cnccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c1-23-17-7-2-6-16(13-17)18-8-4-12-21(18)19(22)10-9-15-5-3-11-20-14-15/h2-3,5-7,11,13-14,18H,4,8-10,12H2,1H3
• InChIKey: PFWRFSOGKMWHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4187546
• LogD (pH = 7.4): 2.509344
• Log P: 2.5106661
• 摩尔折射率: 89.7123 cm^3
• 极化性: 34.90765 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.2
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5