N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methylpiperidin-4-amine

• ChemBase编号: 413258
• 分子式: C29H40N6O
• 平均质量: 488.6675
• 单一同位素质量: 488.32635993
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(C1CCN(c2ccc(C(=O)N3CCN(CC3)CC)cc2)CC1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C29H40N6O/c1-5-33-14-16-35(17-15-33)29(36)23-6-8-25(9-7-23)34-12-10-24(11-13-34)32(4)20-28-30-26-18-21(2)22(3)19-27(26)31-28/h6-9,18-19,24H,5,10-17,20H2,1-4H3,(H,30,31)
• InChIKey: WGDKDOGHOBYFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methylpiperidin-4-amine
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methylpiperidin-4-amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-methyl-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.960516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4760573
• LogD (pH = 7.4): 2.7601216
• Log P: 3.7207563
• 摩尔折射率: 148.5407 cm^3
• 极化性: 57.299988 Å^3
• 极化表面积: 58.71 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: 1
• Log P: 4.55
• LOG S: -4.86
• 极化表面积: 58.71 Å^2
• 可自由旋转的化学键: 5