3-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 650886
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C24H30N6O2/c1-28(16-13-20-8-4-5-14-25-20)23(31)12-11-19-7-6-15-29(17-19)24(32)18-30-26-21-9-2-3-10-22(21)27-30/h2-5,8-10,14,19H,6-7,11-13,15-18H2,1H3
• InChIKey: PBIVLDKADGOLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8109314
• LogD (pH = 7.4): 1.8543209
• Log P: 1.8549054
• 摩尔折射率: 133.0259 cm^3
• 极化性: 48.087654 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.93
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8