1-[(6-chloroquinolin-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 506908
• 分子式: C23H27ClN4
• 平均质量: 394.94028
• 单一同位素质量: 394.19242456
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc2c(n1)ccc(c2)Cl)CCc1ccccn1
• InChI: InChI=1S/C23H27ClN4/c1-27(14-11-20-5-2-3-12-25-20)22-6-4-13-28(17-22)16-21-9-7-18-15-19(24)8-10-23(18)26-21/h2-3,5,7-10,12,15,22H,4,6,11,13-14,16-17H2,1H3
• InChIKey: CTDJINJLYRNKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloroquinolin-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(6-chloroquinolin-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(6-chloro-2-quinolinyl)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7177103
• LogD (pH = 7.4): 2.2661507
• Log P: 4.067308
• 摩尔折射率: 114.6678 cm^3
• 极化性: 46.364323 Å^3
• 极化表面积: 32.26 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: 4.13
• LOG S: -3.48
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6