3-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 368398
• 分子式: C25H36ClN3O2
• 平均质量: 446.02524
• 单一同位素质量: 445.24960509
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)CC1=Cc2c(OC1)ccc(c2)Cl)C
• InChI: InChI=1S/C25H36ClN3O2/c1-27-12-9-23(10-13-27)28(2)25(30)8-5-19-4-3-11-29(16-19)17-20-14-21-15-22(26)6-7-24(21)31-18-20/h6-7,14-15,19,23H,3-5,8-13,16-18H2,1-2H3
• InChIKey: TZPATYRXRMHEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(6-chloro-2H-chromen-3-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.77156
• LogD (pH = 7.4): 0.7380099
• Log P: 2.903549
• 摩尔折射率: 128.5304 cm^3
• 极化性: 49.758102 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6