3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 754019
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: N1(c2c(cncc2)C)CCN(CCC(=O)NCc2sccc2)CCC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H26N4OS/c1-16-14-20-7-5-18(16)23-9-3-8-22(11-12-23)10-6-19(24)21-15-17-4-2-13-25-17/h2,4-5,7,13-14H,3,6,8-12,15H2,1H3,(H,21,24)
• InChIKey: LPRAVNUHVOIEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.2968235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7356708
• LogD (pH = 7.4): 0.07678476
• Log P: 2.053202
• 摩尔折射率: 103.2918 cm^3
• 极化性: 39.154167 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6