4-(1-{6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine

• ChemBase编号: 480504
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CC(CC2)COC)cc1
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-27-16-17-4-7-25(15-17)20-3-2-18(14-22-20)21(26)24-8-5-19(6-9-24)23-10-12-28-13-11-23/h2-3,14,17,19H,4-13,15-16H2,1H3
• InChIKey: JNOYDYKNMQDZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• 别名: 4-[1-({6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridin-3-yl}carbonyl)piperidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3903668
• LogD (pH = 7.4): 0.2802981
• Log P: 0.58314776
• 摩尔折射率: 110.6343 cm^3
• 极化性: 41.764988 Å^3
• 极化表面积: 58.14 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -3.0
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5