1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 852148
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: n1(c(CN(C2CN(C3Cc4c(C3)cccc4)CCC2)C)ccc1)c1ncccc1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H30N4/c1-27(18-23-11-7-15-29(23)25-12-4-5-13-26-25)22-10-6-14-28(19-22)24-16-20-8-2-3-9-21(20)17-24/h2-5,7-9,11-13,15,22,24H,6,10,14,16-19H2,1H3
• InChIKey: FWEZEOKMPDJLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9611264
• LogD (pH = 7.4): 2.398916
• Log P: 4.7699466
• 摩尔折射率: 129.9649 cm^3
• 极化性: 46.244576 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.6
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5