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

• ChemBase编号: 771566
• 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)c1cscc1)N(CC1OCCOC1)C
• Canonical SMILES: O=C(c1ccc(nc1N(CC1COCCO1)C)c1cscc1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C28H40N4O4S/c1-31(18-23-19-35-15-16-36-23)26-24(6-7-25(30-26)22-8-17-37-20-22)27(33)29-21-28(9-4-2-3-5-10-28)32-11-13-34-14-12-32/h6-8,17,20,23H,2-5,9-16,18-19,21H2,1H3,(H,29,33)
• InChIKey: XMJYUCUZBDQRRF-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-3-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-3-yl)pyridine-3-carboxamide
• 别名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.259671
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.221002
• LogD (pH = 7.4): 3.8193345
• Log P: 4.1079516
• 摩尔折射率: 146.8749 cm^3
• 极化性: 57.581028 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: 5.45
• LOG S: -5.4
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 8