N-(1-methylpiperidin-4-yl)-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 451065
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)CC1OCCNC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1CNCCO1)Cc1ccncc1
• InChI: InChI=1S/C18H28N4O2/c1-21-9-4-16(5-10-21)22(14-15-2-6-19-7-3-15)18(23)12-17-13-20-8-11-24-17/h2-3,6-7,16-17,20H,4-5,8-14H2,1H3
• InChIKey: VLSAEJGPJXEEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(1-methyl-4-piperidinyl)-2-(2-morpholinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.1757617
• LogD (pH = 7.4): -2.6278048
• Log P: -0.4625995
• 摩尔折射率: 93.7445 cm^3
• 极化性: 36.862396 Å^3
• 极化表面积: 57.7 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: 1
• Log P: -0.97
• LOG S: -0.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5