N,N-dimethyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 482072
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(N(C)C)ccc(CN2CC(OCc3cnccc3)CCC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C19H26N4O/c1-22(2)19-8-7-16(12-21-19)13-23-10-4-6-18(14-23)24-15-17-5-3-9-20-11-17/h3,5,7-9,11-12,18H,4,6,10,13-15H2,1-2H3
• InChIKey: AHZNWGVLOMRAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2214338
• LogD (pH = 7.4): 1.5976179
• Log P: 2.3248613
• 摩尔折射率: 97.8963 cm^3
• 极化性: 37.32482 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.7
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6