4-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 628612
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H29N3O2S/c23-19(18-4-3-17(25-18)16-2-1-7-20-16)22-8-5-15(6-9-22)14-21-10-12-24-13-11-21/h3-4,15-16,20H,1-2,5-14H2
• InChIKey: AYZBIUUOOLMBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-[(1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8939195
• LogD (pH = 7.4): -1.0073032
• Log P: 1.6093788
• 摩尔折射率: 101.4066 cm^3
• 极化性: 39.17788 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4