(2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-2-yl)prop-2-enamide

• ChemBase编号: 568711
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/c2ncccc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)/C=C/c1ccccn1
• InChI: InChI=1S/C28H35N3O2/c32-28(11-10-25-8-3-4-14-29-25)31(21-27-9-5-17-33-27)20-22-12-15-30(16-13-22)26-18-23-6-1-2-7-24(23)19-26/h1-4,6-8,10-11,14,22,26-27H,5,9,12-13,15-21H2/b11-10+
• InChIKey: NZQAOCZAKUJUQD-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3824359
• LogD (pH = 7.4): 1.6856835
• Log P: 3.8112702
• 摩尔折射率: 132.9427 cm^3
• 极化性: 51.262383 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7