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

• ChemBase编号: 484815
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(cn(c2c1cccc2)C)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H29N3O/c1-25-16-19(22-10-3-4-11-23(22)25)14-24-20-8-6-12-26(17-20)15-18-7-5-9-21(13-18)27-2/h3-5,7,9-11,13,16,20,24H,6,8,12,14-15,17H2,1-2H3
• InChIKey: HUKBSTRBLGFZLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.01785401
• LogD (pH = 7.4): 1.5964519
• Log P: 3.9050436
• 摩尔折射率: 111.5953 cm^3
• 极化性: 44.712963 Å^3
• 极化表面积: 29.43 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.73
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 5