4-[(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]morpholine

• ChemBase编号: 457149
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(c2cc(c3ncc(CN4CCOCC4)cc3)ccc2)C)CCCC1
• Canonical SMILES: CC(c1cccc(c1)c1ccc(cn1)CN1CCOCC1)N1CCCC1
• InChI: InChI=1S/C22H29N3O/c1-18(25-9-2-3-10-25)20-5-4-6-21(15-20)22-8-7-19(16-23-22)17-24-11-13-26-14-12-24/h4-8,15-16,18H,2-3,9-14,17H2,1H3
• InChIKey: OIAFEQUVAXVFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]morpholine
• 别名: 4-({6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3570292
• LogD (pH = 7.4): 1.0107596
• Log P: 3.2753146
• 摩尔折射率: 106.785 cm^3
• 极化性: 42.996086 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.54
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5