dimethyl(1-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}ethyl)amine

• ChemBase编号: 615624
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(C(=O)N2CCC(C(N(C)C)C)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1coc(c1)CN1CCOCC1)C)C
• InChI: InChI=1S/C19H31N3O3/c1-15(20(2)3)16-4-6-22(7-5-16)19(23)17-12-18(25-14-17)13-21-8-10-24-11-9-21/h12,14-16H,4-11,13H2,1-3H3
• InChIKey: MLIYMCASPPVTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}ethyl)amine
• IUPAC传统名: dimethyl(1-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}ethyl)amine
• 别名: N,N-dimethyl-1-{1-[5-(4-morpholinylmethyl)-3-furoyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8290288
• LogD (pH = 7.4): -1.5737286
• Log P: 0.9583631
• 摩尔折射率: 99.6258 cm^3
• 极化性: 38.10224 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5