N-[2-(3-methoxyphenyl)-1-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methyloxane-4-carboxamide

• ChemBase编号: 384595
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N(C(=O)C1CCOCC1)(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C=C/c2ncccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CCOCC1)C)C1CCN(CC1)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C29H37N3O4/c1-31(29(34)24-13-18-36-19-14-24)27(21-22-6-5-8-26(20-22)35-2)23-11-16-32(17-12-23)28(33)10-9-25-7-3-4-15-30-25/h3-10,15,20,23-24,27H,11-14,16-19,21H2,1-2H3/b10-9+
• InChIKey: FOHWRWQFYSCHDJ-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methyloxane-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methyloxane-4-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-4-piperidinyl}ethyl)-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.805359
• LogD (pH = 7.4): 2.842525
• Log P: 2.8430216
• 摩尔折射率: 140.8635 cm^3
• 极化性: 54.332546 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.55
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7