(4-{[1-(4-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 321737
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C2(CCNCC2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C19H28N2O2/c1-19(7-9-20-10-8-19)18(23)21-11-6-17(13-21)12-15-2-4-16(14-22)5-3-15/h2-5,17,20,22H,6-14H2,1H3
• InChIKey: REBVMNCUDSKUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(4-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(4-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(4-methyl-4-piperidinyl)carbonyl]-3-pyrrolidinyl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5664701
• LogD (pH = 7.4): -0.9618681
• Log P: 1.6584492
• 摩尔折射率: 92.7164 cm^3
• 极化性: 36.159683 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.76
• LOG S: -3.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4