(2E)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-3-(pyridin-2-yl)prop-2-enamide

• ChemBase编号: 746127
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)/C=C/c1ncccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)/C=C/c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-25-16-12-21(13-17-25)19-26(18-14-20-7-3-2-4-8-20)23(27)11-10-22-9-5-6-15-24-22/h2-11,15,21H,12-14,16-19H2,1H3/b11-10+
• InChIKey: ASPRQPSQPSUWGL-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-3-(pyridin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.078539714
• LogD (pH = 7.4): 1.7302518
• Log P: 3.2930257
• 摩尔折射率: 111.7082 cm^3
• 极化性: 42.99831 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7