(1-{1-[3-(azepane-1-carbonyl)-6-(2-methoxyphenyl)pyridin-2-yl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 400587
• 分子式: C30H42N4O3
• 平均质量: 506.67948
• 单一同位素质量: 506.32569122
• SMILES: c1(c(C(=O)N2CCCCCC2)ccc(n1)c1c(OC)cccc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N1CCCCCC1)c1ccccc1OC
• InChI: InChI=1S/C30H42N4O3/c1-37-28-11-5-4-10-25(28)27-13-12-26(30(36)33-16-6-2-3-7-17-33)29(31-27)32-19-14-24(15-20-32)34-18-8-9-23(21-34)22-35/h4-5,10-13,23-24,35H,2-3,6-9,14-22H2,1H3
• InChIKey: XWMNEUNOYBEROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[3-(azepane-1-carbonyl)-6-(2-methoxyphenyl)pyridin-2-yl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[3-(azepane-1-carbonyl)-6-(2-methoxyphenyl)pyridin-2-yl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: {1'-[3-(1-azepanylcarbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]-1,4'-bipiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40002722
• LogD (pH = 7.4): 1.7392595
• Log P: 3.7734296
• 摩尔折射率: 149.38 cm^3
• 极化性: 58.148827 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.75
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5