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

• ChemBase编号: 591092
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/c2ncccc2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)/C=C/c1ccccn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H38N4O/c1-30(2)16-7-17-32(28(33)12-11-26-10-5-6-15-29-26)22-23-13-18-31(19-14-23)27-20-24-8-3-4-9-25(24)21-27/h3-6,8-12,15,23,27H,7,13-14,16-22H2,1-2H3/b12-11+
• InChIKey: MJMPOKBBYWPDLC-VAWYXSNFSA-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-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2812715
• LogD (pH = 7.4): -0.5465749
• Log P: 3.4712856
• 摩尔折射率: 137.5725 cm^3
• 极化性: 52.851128 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.17
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8