[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-3-propylpiperidin-3-yl]methanol

• ChemBase编号: 465863
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C20H28N2O3/c1-4-8-20(14-23)9-5-10-22(13-20)19(24)18-12-15-11-16(25-3)6-7-17(15)21(18)2/h6-7,11-12,23H,4-5,8-10,13-14H2,1-3H3
• InChIKey: ZMXJNOJVGUWOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-3-propylpiperidin-3-yl]methanol
• IUPAC传统名: [1-(5-methoxy-1-methylindole-2-carbonyl)-3-propylpiperidin-3-yl]methanol
• 别名: {1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.557712
• LogD (pH = 7.4): 2.557712
• Log P: 2.557712
• 摩尔折射率: 99.2421 cm^3
• 极化性: 39.112545 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.15
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5