N-(1-{1-[2-(1H-indol-3-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}propyl)acetamide

• ChemBase编号: 488586
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: [nH]1cc(c2c1cccc2)CCN1CC=C(C(NC(=O)C)CC)CC1
• Canonical SMILES: CCC(C1=CCN(CC1)CCc1c[nH]c2c1cccc2)NC(=O)C
• InChI: InChI=1S/C20H27N3O/c1-3-19(22-15(2)24)16-8-11-23(12-9-16)13-10-17-14-21-20-7-5-4-6-18(17)20/h4-8,14,19,21H,3,9-13H2,1-2H3,(H,22,24)
• InChIKey: BRGGQGNMERGRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(1H-indol-3-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}propyl)acetamide
• IUPAC传统名: N-(1-{1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}propyl)acetamide
• 别名: N-(1-{1-[2-(1H-indol-3-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}propyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.961819
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5435796
• LogD (pH = 7.4): 1.1224
• Log P: 2.56007
• 摩尔折射率: 99.6476 cm^3
• 极化性: 39.371395 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.34
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6