4-(1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 665938
• 分子式: C17H25Cl2N3O
• 平均质量: 358.3059
• 单一同位素质量: 357.1374678
• SMILES: c1(CN2CCC(C(N3CCOCC3)C)CC2)c(Cl)cncc1Cl
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H25Cl2N3O/c1-13(22-6-8-23-9-7-22)14-2-4-21(5-3-14)12-15-16(18)10-20-11-17(15)19/h10-11,13-14H,2-9,12H2,1H3
• InChIKey: MDFINBBIIGVGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-(1-{1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4625665
• LogD (pH = 7.4): 1.4449126
• Log P: 2.590541
• 摩尔折射率: 95.8158 cm^3
• 极化性: 37.601685 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.96
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4