2-[4-(propan-2-yloxy)phenyl]-4-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine

• ChemBase编号: 599292
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: N1(CC(c2cc(ncc2)c2ccc(OC(C)C)cc2)CC1)Cc1cnccc1
• Canonical SMILES: CC(Oc1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1cccnc1)C
• InChI: InChI=1S/C24H27N3O/c1-18(2)28-23-7-5-20(6-8-23)24-14-21(9-12-26-24)22-10-13-27(17-22)16-19-4-3-11-25-15-19/h3-9,11-12,14-15,18,22H,10,13,16-17H2,1-2H3
• InChIKey: BNQOZLFTACIQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yloxy)phenyl]-4-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine
• IUPAC传统名: 2-(4-isopropoxyphenyl)-4-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine
• 别名: 2-(4-isopropoxyphenyl)-4-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.759721
• LogD (pH = 7.4): 2.3582947
• Log P: 4.0326595
• 摩尔折射率: 112.7893 cm^3
• 极化性: 45.280903 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.14
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6