N-benzyl-1-(5-methoxy-1H-indole-2-carbonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 491466
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-25(15-17-7-4-3-5-8-17)19-9-6-12-26(16-19)23(27)22-14-18-13-20(28-2)10-11-21(18)24-22/h3-5,7-8,10-11,13-14,19,24H,6,9,12,15-16H2,1-2H3
• InChIKey: CUXBVBQZHGWTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(5-methoxy-1H-indole-2-carbonyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-(5-methoxy-1H-indole-2-carbonyl)-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-[(5-methoxy-1H-indol-2-yl)carbonyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.655379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28666037
• LogD (pH = 7.4): 1.9789631
• Log P: 3.3410122
• 摩尔折射率: 112.1999 cm^3
• 极化性: 44.200455 Å^3
• 极化表面积: 48.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.07
• 极化表面积: 48.57 Å^2