[1-(4-{4-[(adamantan-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol

• ChemBase编号: 657172
• 分子式: C29H43N3O2
• 平均质量: 465.67062
• 单一同位素质量: 465.33552763
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4C5CC6CC4CC(C5)C6)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H43N3O2/c33-19-20-2-1-9-32(18-20)29(34)23-3-5-27(6-4-23)31-10-7-26(8-11-31)30-17-28-24-13-21-12-22(15-24)16-25(28)14-21/h3-6,20-22,24-26,28,30,33H,1-2,7-19H2
• InChIKey: QBBTYJLLKJCVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-{4-[(adamantan-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-{4-[(adamantan-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol
• 别名: [1-(4-{4-[(2-adamantylmethyl)amino]-1-piperidinyl}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.060571454
• LogD (pH = 7.4): 0.16334192
• Log P: 3.1781652
• 摩尔折射率: 138.2933 cm^3
• 极化性: 53.318043 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: 3.44
• LOG S: -5.81
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6