4-methyl-2-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 709568
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: c1(CN2CCC(C(N3CCCC3)C)CC2)c(ccc(c1)C)O
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1cc(C)ccc1O
• InChI: InChI=1S/C19H30N2O/c1-15-5-6-19(22)18(13-15)14-20-11-7-17(8-12-20)16(2)21-9-3-4-10-21/h5-6,13,16-17,22H,3-4,7-12,14H2,1-2H3
• InChIKey: OOLYABGRRYIVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-methyl-2-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 4-methyl-2-{[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.581085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3521068
• LogD (pH = 7.4): -1.2487869
• Log P: 1.9363862
• 摩尔折射率: 93.8517 cm^3
• 极化性: 36.417408 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.7
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4