{1-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 313296
• 分子式: C25H32ClN3O2
• 平均质量: 441.99348
• 单一同位素质量: 441.21830496
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cc(Cl)ccc4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C25H32ClN3O2/c26-22-5-1-3-19(15-22)16-27-23-10-13-28(14-11-23)24-8-6-21(7-9-24)25(31)29-12-2-4-20(17-29)18-30/h1,3,5-9,15,20,23,27,30H,2,4,10-14,16-18H2
• InChIKey: DVKCTFGHGSYEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: [1-(4-{4-[(3-chlorobenzyl)amino]-1-piperidinyl}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.011106436
• LogD (pH = 7.4): 1.0302447
• Log P: 3.171775
• 摩尔折射率: 127.3757 cm^3
• 极化性: 48.537952 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.9
• LOG S: -5.75
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6