(3R,4R)-1-(naphthalen-2-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 573691
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2cc3c(cc2)cccc3)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H30N4O/c30-24-19-27(18-20-8-9-21-5-1-2-6-22(21)17-20)12-10-23(24)28-13-15-29(16-14-28)25-7-3-4-11-26-25/h1-9,11,17,23-24,30H,10,12-16,18-19H2/t23-,24-/m1/s1
• InChIKey: LSUJYPFUPFBCCD-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(naphthalen-2-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(naphthalen-2-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-naphthylmethyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.797954
• LogD (pH = 7.4): 1.7733657
• Log P: 3.3556557
• 摩尔折射率: 122.3043 cm^3
• 极化性: 48.364548 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.75
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4