methyl[(3-{[1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 546091
• 分子式: C31H35N3O2S
• 平均质量: 513.6935
• 单一同位素质量: 513.24499838
• SMILES: c12c3c([nH]c1ccc(C(=O)N1CCC(Oc4cc(CN(Cc5sccc5)C)ccc4)CC1)c2)CCCC3
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C31H35N3O2S/c1-33(21-26-8-5-17-37-26)20-22-6-4-7-25(18-22)36-24-13-15-34(16-14-24)31(35)23-11-12-30-28(19-23)27-9-2-3-10-29(27)32-30/h4-8,11-12,17-19,24,32H,2-3,9-10,13-16,20-21H2,1H3
• InChIKey: JDRKHBQGJZGPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-{[1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(3-{[1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-4-piperidinyl]oxy}phenyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.826742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0531077
• LogD (pH = 7.4): 4.8211684
• Log P: 5.817311
• 摩尔折射率: 151.5594 cm^3
• 极化性: 58.90376 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 5.26
• LOG S: -7.43
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7