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

• ChemBase编号: 837653
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCn2nccc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CCn1cccn1
• InChI: InChI=1S/C26H36N4O2/c31-26(10-15-30-12-4-11-27-30)29(20-25-7-3-16-32-25)19-21-8-13-28(14-9-21)24-17-22-5-1-2-6-23(22)18-24/h1-2,4-6,11-12,21,24-25H,3,7-10,13-20H2
• InChIKey: XEWUVMAUBZJKLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61601347
• LogD (pH = 7.4): 0.65020525
• Log P: 2.7752972
• 摩尔折射率: 138.2322 cm^3
• 极化性: 49.122276 Å^3
• 极化表面积: 50.6 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: 3.24
• LOG S: -4.34
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8