2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 765097
• 分子式: C28H40N4O4S
• 平均质量: 528.7066
• 单一同位素质量: 528.27702678
• SMILES: c1(c(C(=O)NCC2(N3CCOCC3)CCCCCC2)ccc(n1)c1sccc1)N(CC1OCCOC1)C
• Canonical SMILES: O=C(c1ccc(nc1N(CC1COCCO1)C)c1cccs1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C28H40N4O4S/c1-31(19-22-20-35-16-17-36-22)26-23(8-9-24(30-26)25-7-6-18-37-25)27(33)29-21-28(10-4-2-3-5-11-28)32-12-14-34-15-13-32/h6-9,18,22H,2-5,10-17,19-21H2,1H3,(H,29,33)
• InChIKey: VJDCGKHNARFNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-6-(thiophen-2-yl)pyridine-3-carboxamide
• 别名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-6-(2-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.136392
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2421668
• LogD (pH = 7.4): 3.8214357
• Log P: 4.104658
• 摩尔折射率: 146.659 cm^3
• 极化性: 57.5878 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.66
• LOG S: -5.4
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 8