4-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 556240
• 分子式: C27H33N3O
• 平均质量: 415.57042
• 单一同位素质量: 415.26236269
• SMILES: N(C(C1CCN(Cc2ccc(cc2)O)CC1)Cc1ccccc1)(Cc1cnccc1)C
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O/c1-29(20-24-8-5-15-28-19-24)27(18-22-6-3-2-4-7-22)25-13-16-30(17-14-25)21-23-9-11-26(31)12-10-23/h2-12,15,19,25,27,31H,13-14,16-18,20-21H2,1H3
• InChIKey: SMXIYVHVPGBWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 4-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• 别名: 4-[(4-{1-[methyl(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.420433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8557359
• LogD (pH = 7.4): 0.88511753
• Log P: 3.8403842
• 摩尔折射率: 128.3442 cm^3
• 极化性: 49.94767 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.37
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8