1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 352577
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCc2ccncc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)CCc1ccncc1
• InChI: InChI=1S/C19H29N3O2/c23-19(5-4-17-6-9-20-10-7-17)22-11-2-1-3-18(22)8-12-21-13-15-24-16-14-21/h6-7,9-10,18H,1-5,8,11-16H2
• InChIKey: ZSMZTBIIUVOSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(2-{1-[3-(4-pyridinyl)propanoyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48414254
• LogD (pH = 7.4): 1.0666716
• Log P: 1.2485368
• 摩尔折射率: 95.1965 cm^3
• 极化性: 37.178356 Å^3
• 极化表面积: 45.67 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: 1.16
• LOG S: -1.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6