N-methyl-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 818666
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(Cc2c(OCC=C)cccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C26H35N3O2/c1-3-19-31-25-12-5-4-10-23(25)21-29-17-8-9-22(20-29)13-14-26(30)28(2)18-15-24-11-6-7-16-27-24/h3-7,10-12,16,22H,1,8-9,13-15,17-21H2,2H3
• InChIKey: RRRFLODBTHEZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77870315
• LogD (pH = 7.4): 2.5640626
• Log P: 3.7381506
• 摩尔折射率: 125.9561 cm^3
• 极化性: 49.10379 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 11