N,N-dimethyl-4-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 324880
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(c1ccc(N2CCC(NC3c4c(CCC3)cccc4)CC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C24H31N3O/c1-26(2)24(28)19-10-12-21(13-11-19)27-16-14-20(15-17-27)25-23-9-5-7-18-6-3-4-8-22(18)23/h3-4,6,8,10-13,20,23,25H,5,7,9,14-17H2,1-2H3
• InChIKey: BOVJTBAREIREKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N,N-dimethyl-4-[4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)piperidin-1-yl]benzamide
• 别名: N,N-dimethyl-4-[4-(1,2,3,4-tetrahydro-1-naphthalenylamino)-1-piperidinyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5179852
• LogD (pH = 7.4): 1.2370789
• Log P: 3.7363064
• 摩尔折射率: 116.3092 cm^3
• 极化性: 44.159798 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4