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

• ChemBase编号: 382435
• 分子式: C27H35N3O3S
• 平均质量: 481.6501
• 单一同位素质量: 481.239913
• SMILES: N1(C(=O)/C=C/c2cnccc2)CCC(C(N(C(=O)CCSC)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)/C=C/c1cccnc1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C27H35N3O3S/c1-29(26(31)13-17-34-3)25(19-22-6-4-8-24(18-22)33-2)23-11-15-30(16-12-23)27(32)10-9-21-7-5-14-28-20-21/h4-10,14,18,20,23,25H,11-13,15-17,19H2,1-3H3/b10-9+
• InChIKey: FSSXJFCCDPGHTK-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-4-piperidinyl}ethyl)-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1704042
• LogD (pH = 7.4): 3.245429
• Log P: 3.2464979
• 摩尔折射率: 139.6411 cm^3
• 极化性: 53.744427 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.0
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8