N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 417281
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c2c([nH]c1CCCNC(=O)CCC1CN(CCC1)C)ccc(c2C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H32N4O/c1-15-8-10-18-21(16(15)2)24-19(23-18)7-4-12-22-20(26)11-9-17-6-5-13-25(3)14-17/h8,10,17H,4-7,9,11-14H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: LHXYWFLXGLJPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.610072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8800832
• LogD (pH = 7.4): 1.3106164
• Log P: 3.027552
• 摩尔折射率: 106.5749 cm^3
• 极化性: 42.301624 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7