4-(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carbonyl)morpholine

• ChemBase编号: 328578
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1cnc(OC(CN2CCCC2)CCC=C)cc1)N1CCOCC1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)C(=O)N1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-3-6-18(16-22-9-4-5-10-22)26-19-8-7-17(15-21-19)20(24)23-11-13-25-14-12-23/h2,7-8,15,18H,1,3-6,9-14,16H2
• InChIKey: RVOYJSHWELUEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carbonyl)morpholine
• IUPAC传统名: 4-(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carbonyl)morpholine
• 别名: 4-[(6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridin-3-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0046166
• LogD (pH = 7.4): 0.5648565
• Log P: 2.2205403
• 摩尔折射率: 102.3731 cm^3
• 极化性: 39.2482 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8