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

• ChemBase编号: 590392
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)Cn1cnc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C25H31N5O2/c1-28(16-13-21-8-4-5-14-26-21)24(31)12-11-20-7-6-15-29(17-20)25(32)18-30-19-27-22-9-2-3-10-23(22)30/h2-5,8-10,14,19-20H,6-7,11-13,15-18H2,1H3
• InChIKey: YPQVNCKEWHCNPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5321444
• LogD (pH = 7.4): 1.8455043
• Log P: 1.8515023
• 摩尔折射率: 123.2949 cm^3
• 极化性: 48.970108 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8