N-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]adamantane-1-carboxamide

• ChemBase编号: 334422
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: C12(C(=O)NCCC3=CCCN(C3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN1CCC=C(C1)CCNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H30N2O/c1-21-6-2-3-14(13-21)4-5-20-18(22)19-10-15-7-16(11-19)9-17(8-15)12-19/h3,15-17H,2,4-13H2,1H3,(H,20,22)
• InChIKey: PSLQIIZJKZGPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]adamantane-1-carboxamide
• IUPAC传统名: N-[2-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)ethyl]adamantane-1-carboxamide
• 别名: N-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.080875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.72197086
• LogD (pH = 7.4): 0.9321308
• Log P: 2.4008596
• 摩尔折射率: 90.7503 cm^3
• 极化性: 35.307995 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4