1-[(3-methoxyphenyl)methyl]-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 499843
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H29N3O/c1-17-21-10-3-4-11-22(21)25-23(17)14-24-19-8-6-12-26(16-19)15-18-7-5-9-20(13-18)27-2/h3-5,7,9-11,13,19,24-25H,6,8,12,14-16H2,1-2H3
• InChIKey: RCWZHBZHCLPGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-[(3-methyl-1H-indol-2-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.771383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37499547
• LogD (pH = 7.4): 2.2367597
• Log P: 4.11479
• 摩尔折射率: 111.6173 cm^3
• 极化性: 44.716656 Å^3
• 极化表面积: 40.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.56
• LOG S: -3.42
• 极化表面积: 40.29 Å^2
• 可自由旋转的化学键: 5