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

• ChemBase编号: 855649
• 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(Cc5cscc5)C)ccc4)CC1)c2)CCCC3
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C31H35N3O2S/c1-33(20-23-13-16-37-21-23)19-22-5-4-6-26(17-22)36-25-11-14-34(15-12-25)31(35)24-9-10-30-28(18-24)27-7-2-3-8-29(27)32-30/h4-6,9-10,13,16-18,21,25,32H,2-3,7-8,11-12,14-15,19-20H2,1H3
• InChIKey: IVVGRDWQXOUQDQ-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-3-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-3-ylmethyl)amine
• 别名: N-methyl-1-(3-{[1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-4-piperidinyl]oxy}phenyl)-N-(3-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): 3.1094725
• LogD (pH = 7.4): 4.8822365
• Log P: 5.684871
• 摩尔折射率: 151.7753 cm^3
• 极化性: 58.901054 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: -7.42
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7