2-methyl-4-{3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 662276
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O3/c1-22(2,26)10-9-18-6-5-7-19(16-18)21(25)24-11-4-3-8-20(24)17-23-12-14-27-15-13-23/h5-7,16,20,26H,3-4,8-15,17H2,1-2H3
• InChIKey: IIKMOGQNKGILHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4128358
• LogD (pH = 7.4): 2.5642579
• Log P: 2.6445472
• 摩尔折射率: 109.0645 cm^3
• 极化性: 42.084778 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6