3-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 699097
• 分子式: C29H39N3O
• 平均质量: 445.63946
• 单一同位素质量: 445.30931288
• SMILES: c12c(c3c(C1)cccc3)ccc(c2)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C29H39N3O/c1-30-16-13-26(14-17-30)31(2)29(33)12-10-22-6-5-15-32(20-22)21-23-9-11-28-25(18-23)19-24-7-3-4-8-27(24)28/h3-4,7-9,11,18,22,26H,5-6,10,12-17,19-21H2,1-2H3
• InChIKey: NLKZWFYVJIYNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(9H-fluoren-2-ylmethyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 17.709312
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0718024
• LogD (pH = 7.4): 1.1674169
• Log P: 4.1318665
• 摩尔折射率: 137.9638 cm^3
• 极化性: 54.670113 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6