3-{1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 716555
• 分子式: C23H33ClFN3O2
• 平均质量: 437.9784232
• 单一同位素质量: 437.22453321
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C23H33ClFN3O2/c1-26-12-9-20(10-13-26)27(2)22(29)8-5-17-4-3-11-28(16-17)23(30)14-18-6-7-19(25)15-21(18)24/h6-7,15,17,20H,3-5,8-14,16H2,1-2H3
• InChIKey: NUGIZXXHGPZVQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4713307
• LogD (pH = 7.4): 1.2692279
• Log P: 2.4496005
• 摩尔折射率: 118.5501 cm^3
• 极化性: 45.67545 Å^3
• 极化表面积: 43.86 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: 3.66
• LOG S: -3.48
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6