N-[2-(4-methoxyphenyl)ethyl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 429096
• 分子式: C32H41N3O3
• 平均质量: 515.68624
• 单一同位素质量: 515.31479219
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NCCc1ccc(cc1)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C32H41N3O3/c1-37-29-12-9-25(10-13-29)15-17-33-32(36)14-11-28-24-34(18-16-31(28)35-19-21-38-22-20-35)23-27-7-4-6-26-5-2-3-8-30(26)27/h2-10,12-13,28,31H,11,14-24H2,1H3,(H,33,36)/t28-,31+/m0/s1
• InChIKey: RTCBAZMRHVLAMH-QCENPCRXSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.885377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.049738593
• LogD (pH = 7.4): 1.7309326
• Log P: 4.0328407
• 摩尔折射率: 153.41 cm^3
• 极化性: 61.11219 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.57
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9