dimethyl(3-{2-[1-(3-methylpyridin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 833680
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2ncccc2C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C19H29N5/c1-16-6-4-9-20-18(16)24-13-7-17(8-14-24)19-21-10-15-23(19)12-5-11-22(2)3/h4,6,9-10,15,17H,5,7-8,11-14H2,1-3H3
• InChIKey: AKTXGESHVYTZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(3-methylpyridin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(3-methylpyridin-2-yl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(3-methyl-2-pyridinyl)-4-piperidinyl]-1H-imidazol-1-yl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.99485
• LogD (pH = 7.4): 0.048649263
• Log P: 2.5480733
• 摩尔折射率: 100.6573 cm^3
• 极化性: 37.803066 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.82
• LOG S: -2.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6