1-[4-(4-{[(1-phenylcyclohexyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 586528
• 分子式: C30H41N3O2
• 平均质量: 475.66544
• 单一同位素质量: 475.31987757
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(c5ccccc5)CCCCC4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C30H41N3O2/c34-28-10-7-19-33(22-28)29(35)24-11-13-27(14-12-24)32-20-15-26(16-21-32)31-23-30(17-5-2-6-18-30)25-8-3-1-4-9-25/h1,3-4,8-9,11-14,26,28,31,34H,2,5-7,10,15-23H2
• InChIKey: YMVFNWUUUZIRJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.194634
• LogD (pH = 7.4): 1.7037308
• Log P: 4.424591
• 摩尔折射率: 143.2564 cm^3
• 极化性: 55.094437 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: 4.78
• LOG S: -6.46
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6