N-({6-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 501334
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(c2ncc(CNC(=O)C)cc2)CCN(Cc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H25N5O/c1-16(27)23-13-17-5-6-21(24-14-17)26-11-9-25(10-12-26)15-18-3-2-4-20-19(18)7-8-22-20/h2-8,14,22H,9-13,15H2,1H3,(H,23,27)
• InChIKey: WZVRNQLVEYXWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.353026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69571257
• LogD (pH = 7.4): 1.1596403
• Log P: 2.0730445
• 摩尔折射率: 108.3096 cm^3
• 极化性: 42.11904 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 1.17
• LOG S: -2.85
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5