(2E)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

• ChemBase编号: 567853
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: N1(CC(CN(C(=O)/C=C/c2ncccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)/C=C/c1ccccn1
• InChI: InChI=1S/C26H34N4O/c31-26(14-13-24-10-4-5-16-28-24)30(19-22-8-6-15-27-18-22)21-23-9-7-17-29(20-23)25-11-2-1-3-12-25/h4-6,8,10,13-16,18,23,25H,1-3,7,9,11-12,17,19-21H2/b14-13+
• InChIKey: TYSYVLZRLZYCPO-BUHFOSPRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• 别名: (2E)-N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(2-pyridinyl)-N-(3-pyridinylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06072861
• LogD (pH = 7.4): 1.0317813
• Log P: 3.6275194
• 摩尔折射率: 125.7117 cm^3
• 极化性: 48.718876 Å^3
• 极化表面积: 49.33 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: 2.92
• LOG S: -4.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7