{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 594990
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: c1(c(n(nc1)CC)C)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1ncc(c1C)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H40N4O/c1-3-31-21(2)25(17-28-31)19-29(20-27-9-6-14-32-27)18-22-10-12-30(13-11-22)26-15-23-7-4-5-8-24(23)16-26/h4-5,7-8,17,22,26-27H,3,6,9-16,18-20H2,1-2H3
• InChIKey: XZBLLSABPWNJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-5-methylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4186935
• LogD (pH = 7.4): 0.36195347
• Log P: 3.9176576
• 摩尔折射率: 144.2736 cm^3
• 极化性: 51.13733 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.41
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7