1-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopentane-1-carboxamide

• ChemBase编号: 689029
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C24H37N3O2/c1-26-16-11-21(12-17-26)27-15-5-6-20(18-27)25-23(28)24(13-3-4-14-24)19-7-9-22(29-2)10-8-19/h7-10,20-21H,3-6,11-18H2,1-2H3,(H,25,28)
• InChIKey: XAGKBHDLXGPFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.637582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8409618
• LogD (pH = 7.4): 0.83362764
• Log P: 2.9054835
• 摩尔折射率: 117.7044 cm^3
• 极化性: 46.231697 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4