2-(piperidin-4-yl)-N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 832002
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N(C(=O)CC1CCNCC1)(C1c2c(CCC1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)Cc1ccncc1)CC1CCNCC1
• InChI: InChI=1S/C23H29N3O/c27-23(16-18-8-12-24-13-9-18)26(17-19-10-14-25-15-11-19)22-7-3-5-20-4-1-2-6-21(20)22/h1-2,4,6,10-11,14-15,18,22,24H,3,5,7-9,12-13,16-17H2
• InChIKey: UHPANAGCPBWCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-4-yl)-N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(piperidin-4-yl)-N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-piperidin-4-yl-N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.401683
• LogD (pH = 7.4): 0.37187648
• Log P: 2.9293098
• 摩尔折射率: 108.5161 cm^3
• 极化性: 42.334476 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5