N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 659253
• 分子式: C31H35N3O2
• 平均质量: 481.6285
• 单一同位素质量: 481.27292738
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4c5c(CCO4)cccc5)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C31H35N3O2/c35-31(34-17-13-23-5-1-2-7-26(23)22-34)25-9-11-28(12-10-25)33-18-14-27(15-19-33)32-21-30-29-8-4-3-6-24(29)16-20-36-30/h1-12,27,30,32H,13-22H2
• InChIKey: WNMQDECQKCGGHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4007349
• LogD (pH = 7.4): 2.543444
• Log P: 4.564555
• 摩尔折射率: 146.0729 cm^3
• 极化性: 55.551052 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5