4-[(4-{2-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde

• ChemBase编号: 372775
• 分子式: C30H38N4O3
• 平均质量: 502.64772
• 单一同位素质量: 502.2943911
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)c1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C30H38N4O3/c1-22-23(2)31-29-11-8-25(19-28(22)29)30(36)34-13-4-3-5-26(34)12-18-37-27-9-6-24(7-10-27)20-32-14-16-33(21-35)17-15-32/h6-11,19,21,26,31H,3-5,12-18,20H2,1-2H3
• InChIKey: BCCWKJNGJVNUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{2-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[(4-{2-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• 别名: 4-[4-(2-{1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-2-piperidinyl}ethoxy)benzyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 17.12499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3855543
• LogD (pH = 7.4): 3.5747728
• Log P: 3.6638374
• 摩尔折射率: 147.8105 cm^3
• 极化性: 57.38408 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.04
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7