{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 426255
• 分子式: C29H35N3
• 平均质量: 425.6083
• 单一同位素质量: 425.28309814
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C29H35N3/c1-31(22-24-11-15-30-16-12-24)29(19-23-7-3-2-4-8-23)25-13-17-32(18-14-25)28-20-26-9-5-6-10-27(26)21-28/h2-12,15-16,25,28-29H,13-14,17-22H2,1H3
• InChIKey: CDRPQJWSCYBEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-methyl-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3944992
• LogD (pH = 7.4): 0.9115535
• Log P: 5.3700686
• 摩尔折射率: 134.0981 cm^3
• 极化性: 52.183693 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.76
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7