N,N-dimethyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 646426
• 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(CN2CCC(CC2)OCc2ncccc2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C19H26N4O/c1-22(2)19-7-6-16(13-21-19)14-23-11-8-18(9-12-23)24-15-17-5-3-4-10-20-17/h3-7,10,13,18H,8-9,11-12,14-15H2,1-2H3
• InChIKey: KSXSYOZSXWLFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7669313
• LogD (pH = 7.4): 1.0289693
• Log P: 1.9489303
• 摩尔折射率: 97.5949 cm^3
• 极化性: 37.325966 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: 1.68
• LOG S: -0.71
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6