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

• ChemBase编号: 353198
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1nc2ccccc2nc1C)CCc1ccccn1
• InChI: InChI=1S/C23H29N5/c1-18-23(26-22-11-4-3-10-21(22)25-18)17-28-14-7-9-20(16-28)27(2)15-12-19-8-5-6-13-24-19/h3-6,8,10-11,13,20H,7,9,12,14-17H2,1-2H3
• InChIKey: LUAYNENGFCMFLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57650834
• LogD (pH = 7.4): 0.96626705
• Log P: 2.7628117
• 摩尔折射率: 111.9256 cm^3
• 极化性: 45.408024 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.72
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6