2-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 595767
• 分子式: C32H37N3O2
• 平均质量: 495.65508
• 单一同位素质量: 495.28857744
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCCOc1ccc(CN2CC=C(CC2)c2ccccc2)cc1)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCCOc1ccc(cc1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C32H37N3O2/c1-34-24-29-11-6-5-10-28(29)22-31(34)32(36)33-18-7-21-37-30-14-12-25(13-15-30)23-35-19-16-27(17-20-35)26-8-3-2-4-9-26/h2-6,8-16,31H,7,17-24H2,1H3,(H,33,36)
• InChIKey: CVGOUVWRKAFNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]phenoxy}propyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5158444
• LogD (pH = 7.4): 3.6982255
• Log P: 4.866861
• 摩尔折射率: 151.901 cm^3
• 极化性: 58.66143 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.96
• LOG S: -5.26
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9