(2E)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide

• ChemBase编号: 706860
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N(C(=O)/C=C/c1cnccc1)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)/C=C/c1cccnc1
• InChI: InChI=1S/C24H35N3O2/c28-24(10-9-20-5-3-13-25-17-20)27(19-23-8-4-16-29-23)18-21-11-14-26(15-12-21)22-6-1-2-7-22/h3,5,9-10,13,17,21-23H,1-2,4,6-8,11-12,14-16,18-19H2/b10-9+
• InChIKey: POLJXWXBTHWMPF-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide
• 别名: (2E)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(3-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): -0.7111354
• LogD (pH = 7.4): 0.31787318
• Log P: 2.8195212
• 摩尔折射率: 117.4556 cm^3
• 极化性: 45.495197 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: 2.89
• LOG S: -3.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7