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

• ChemBase编号: 756028
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4Oc5c(OC4)cccc5)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C30H33N3O3/c34-30(33-16-13-22-5-1-2-6-24(22)20-33)23-9-11-26(12-10-23)32-17-14-25(15-18-32)31-19-27-21-35-28-7-3-4-8-29(28)36-27/h1-12,25,27,31H,13-21H2
• InChIKey: NJTAWHRXJNKXNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0206563
• LogD (pH = 7.4): 2.254066
• Log P: 4.1620226
• 摩尔折射率: 142.1536 cm^3
• 极化性: 54.43877 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.6
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5