(1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol

• ChemBase编号: 751870
• 分子式: C29H31N3O
• 平均质量: 437.57594
• 单一同位素质量: 437.24671263
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(CCc3ccccc3)(CO)CCC2)cn1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C29H31N3O/c33-22-29(16-14-23-8-2-1-3-9-23)15-7-17-32(21-29)20-24-18-30-28(31-19-24)27-13-6-11-25-10-4-5-12-26(25)27/h1-6,8-13,18-19,33H,7,14-17,20-22H2
• InChIKey: AKPSFAAZCMCHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• 别名: [1-{[2-(1-naphthyl)-5-pyrimidinyl]methyl}-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9204316
• LogD (pH = 7.4): 4.711638
• Log P: 5.678267
• 摩尔折射率: 145.2097 cm^3
• 极化性: 53.978725 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.63
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7