(2E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide

• ChemBase编号: 421181
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC)CC1
• Canonical SMILES: CCN(C(=O)/C=C/c1ccc(c(c1)OC)OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H39N3O3/c1-5-27(25(29)9-7-20-6-8-23(30-3)24(18-20)31-4)19-21-10-16-28(17-11-21)22-12-14-26(2)15-13-22/h6-9,18,21-22H,5,10-17,19H2,1-4H3/b9-7+
• InChIKey: OHHZMNFAMVFCFR-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7525928
• LogD (pH = 7.4): -0.42615202
• Log P: 2.3321743
• 摩尔折射率: 128.0707 cm^3
• 极化性: 49.309868 Å^3
• 极化表面积: 45.25 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: 2.19
• LOG S: -2.27
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5