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

• ChemBase编号: 425360
• 分子式: C33H40N4O3
• 平均质量: 540.6957
• 单一同位素质量: 540.31004116
• SMILES: c1(c(C(=O)N2Cc3c(CC2)cccc3)ccc(n1)c1c(OC)cccc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N1CCc2c(C1)cccc2)c1ccccc1OC
• InChI: InChI=1S/C33H40N4O3/c1-40-31-11-5-4-10-28(31)30-13-12-29(33(39)37-18-14-25-8-2-3-9-26(25)22-37)32(34-30)35-19-15-27(16-20-35)36-17-6-7-24(21-36)23-38/h2-5,8-13,24,27,38H,6-7,14-23H2,1H3
• InChIKey: GBVAYMQWWATOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[6-(2-methoxyphenyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyridin-2-yl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(2-methoxyphenyl)pyridin-2-yl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: {1'-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-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): 0.8695117
• LogD (pH = 7.4): 2.2088265
• Log P: 4.2428565
• 摩尔折射率: 160.5592 cm^3
• 极化性: 62.22476 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: 4.34
• LOG S: -6.68
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5