1-(4-chlorophenyl)-N-[(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 761168
• 分子式: C25H28ClN5O
• 平均质量: 449.97572
• 单一同位素质量: 449.19823822
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2n(c3ncccn3)ccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H28ClN5O/c26-21-8-6-20(7-9-21)25(10-11-25)23(32)29-16-19-4-1-14-30(17-19)18-22-5-2-15-31(22)24-27-12-3-13-28-24/h2-3,5-9,12-13,15,19H,1,4,10-11,14,16-18H2,(H,29,32)
• InChIKey: FMRUIZSOATWURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 137.1857 cm^3
• 极化性: 48.84083 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.850171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4618242
• LogD (pH = 7.4): 3.2347374
• Log P: 4.157279

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.47