dimethyl[(4-{1-[2-(pyridin-2-yl)ethyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase编号: 749237
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)CCc1ncccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1CCc1ccccn1)C
• InChI: InChI=1S/C21H29N3/c1-23(2)17-18-9-11-19(12-10-18)21-8-4-6-15-24(21)16-13-20-7-3-5-14-22-20/h3,5,7,9-12,14,21H,4,6,8,13,15-17H2,1-2H3
• InChIKey: PQFIXXFZSGOYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{1-[2-(pyridin-2-yl)ethyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(4-{1-[2-(pyridin-2-yl)ethyl]piperidin-2-yl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{1-[2-(2-pyridinyl)ethyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8683126
• LogD (pH = 7.4): 0.14836048
• Log P: 3.5914578
• 摩尔折射率: 101.5885 cm^3
• 极化性: 39.752937 Å^3
• 极化表面积: 19.37 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: 3.01
• LOG S: -1.82
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6