N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 705836
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)CC1=CCNCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CC1=CCNCC1
• InChI: InChI=1S/C18H25N3O2/c22-18(12-15-6-9-19-10-7-15)21(14-17-5-3-11-23-17)13-16-4-1-2-8-20-16/h1-2,4,6,8,17,19H,3,5,7,9-14H2
• InChIKey: KPYNAZNIVWDMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7366974
• LogD (pH = 7.4): -1.6972357
• Log P: 0.46643275
• 摩尔折射率: 90.1502 cm^3
• 极化性: 35.094357 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.33
• LOG S: -1.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6